system_id stringlengths 17 57 | split stringclasses 1
value | entry_pdb_id stringlengths 4 4 | entry_determination_method stringclasses 8
values | entry_resolution float32 0.64 37 ⌀ | is_experimental bool 1
class | protein_sequence stringlengths 2 5.16k | protein_chain_id stringclasses 455
values | protein_instance_chain stringlengths 3 5 | ligand_smiles stringlengths 2 604 | ligand_ccd_code stringlengths 1 135 | ligand_instance_chain stringlengths 3 5 | ligand_is_proper bool 2
classes | ligand_is_covalent bool 2
classes | ligand_molecular_weight float32 7.02 3.45k | system_pass_validation_criteria bool 2
classes | system_num_protein_chains int32 1 5 | system_num_ligand_chains int32 1 5 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1kyi__1__1.F_1.G_1.L__1.EA | train | 1kyi | X-RAY DIFFRACTION | 3.1 | true | MSEMTPREIVSELDQHIIGQADAKRAVAIALRNRWRRMQLQEPLRHEVTPKNILMIGPTGVGKTEIARRLAKLANAPFIKVEATKFTEVGYVGKEVDSIIRDLTDSAMKLVRQQEIAKNRARAEDVAEERILDALLPPAKNQWGEVENHDSHSSTRQAFRKKLREGQLDDKEIEIDVSAGVSMGVEIMAPPGMEEMTNQLQSLFQNLGSDKTKKRKMKIKDALKALIDDEAAKLINPEELKQKAIDAVEQNGIVFIDEIDKICKKGEYSGADVSREGVQRDLLPLVEGSTVSTKHGMVKTDHILFIASGAFQVARPSDLI... | F | 1.F | CC(C)C[C@@H](C=CS(C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(I)c(O)c([N+](=O)[O-])c1 | LVS | 1.EA | true | false | 722.184631 | false | 3 | 1 |
1kyi__1__1.F_1.G_1.L__1.EA | train | 1kyi | X-RAY DIFFRACTION | 3.1 | true | TTIVSVRRNGQVVVGGDGQVSLGNTVMKGNARKVRRLYNGKVLAGFAGGTADAFTLFELFERKLEMHQGHLLKSAVELAKDWRTDRALRKLEAMLIVADEKESLIITGIGDVVQPEEDQILAIGSGGNYALSAARALVENTELSAHEIVEKSLRIAGDICVFTNTNFTIEELPN | G | 1.G | CC(C)C[C@@H](C=CS(C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(I)c(O)c([N+](=O)[O-])c1 | LVS | 1.EA | true | false | 722.184631 | false | 3 | 1 |
1kyi__1__1.C_1.D__1.AA | train | 1kyi | X-RAY DIFFRACTION | 3.1 | true | MSEMTPREIVSELDQHIIGQADAKRAVAIALRNRWRRMQLQEPLRHEVTPKNILMIGPTGVGKTEIARRLAKLANAPFIKVEATKFTEVGYVGKEVDSIIRDLTDSAMKLVRQQEIAKNRARAEDVAEERILDALLPPAKNQWGEVENHDSHSSTRQAFRKKLREGQLDDKEIEIDVSAGVSMGVEIMAPPGMEEMTNQLQSLFQNLGSDKTKKRKMKIKDALKALIDDEAAKLINPEELKQKAIDAVEQNGIVFIDEIDKICKKGEYSGADVSREGVQRDLLPLVEGSTVSTKHGMVKTDHILFIASGAFQVARPSDLI... | C | 1.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | ATP | 1.AA | true | false | 506.995758 | false | 2 | 1 |
1kyi__1__1.B_1.H_1.I__1.GA | train | 1kyi | X-RAY DIFFRACTION | 3.1 | true | MSEMTPREIVSELDQHIIGQADAKRAVAIALRNRWRRMQLQEPLRHEVTPKNILMIGPTGVGKTEIARRLAKLANAPFIKVEATKFTEVGYVGKEVDSIIRDLTDSAMKLVRQQEIAKNRARAEDVAEERILDALLPPAKNQWGEVENHDSHSSTRQAFRKKLREGQLDDKEIEIDVSAGVSMGVEIMAPPGMEEMTNQLQSLFQNLGSDKTKKRKMKIKDALKALIDDEAAKLINPEELKQKAIDAVEQNGIVFIDEIDKICKKGEYSGADVSREGVQRDLLPLVEGSTVSTKHGMVKTDHILFIASGAFQVARPSDLI... | B | 1.B | CC(C)C[C@@H](C=CS(C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(I)c(O)c([N+](=O)[O-])c1 | LVS | 1.GA | true | false | 722.184631 | false | 3 | 1 |
1kyi__1__1.B_1.H_1.I__1.GA | train | 1kyi | X-RAY DIFFRACTION | 3.1 | true | TTIVSVRRNGQVVVGGDGQVSLGNTVMKGNARKVRRLYNGKVLAGFAGGTADAFTLFELFERKLEMHQGHLLKSAVELAKDWRTDRALRKLEAMLIVADEKESLIITGIGDVVQPEEDQILAIGSGGNYALSAARALVENTELSAHEIVEKSLRIAGDICVFTNTNFTIEELPN | H | 1.H | CC(C)C[C@@H](C=CS(C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(I)c(O)c([N+](=O)[O-])c1 | LVS | 1.GA | true | false | 722.184631 | false | 3 | 1 |
1kyi__1__1.P_1.Q_1.W__1.NA | train | 1kyi | X-RAY DIFFRACTION | 3.1 | true | TTIVSVRRNGQVVVGGDGQVSLGNTVMKGNARKVRRLYNGKVLAGFAGGTADAFTLFELFERKLEMHQGHLLKSAVELAKDWRTDRALRKLEAMLIVADEKESLIITGIGDVVQPEEDQILAIGSGGNYALSAARALVENTELSAHEIVEKSLRIAGDICVFTNTNFTIEELPN | P | 1.P | CC(C)C[C@@H](C=CS(C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(I)c(O)c([N+](=O)[O-])c1 | LVS | 1.NA | true | false | 722.184631 | false | 3 | 1 |
1kyi__1__1.P_1.Q_1.W__1.NA | train | 1kyi | X-RAY DIFFRACTION | 3.1 | true | MSEMTPREIVSELDQHIIGQADAKRAVAIALRNRWRRMQLQEPLRHEVTPKNILMIGPTGVGKTEIARRLAKLANAPFIKVEATKFTEVGYVGKEVDSIIRDLTDSAMKLVRQQEIAKNRARAEDVAEERILDALLPPAKNQWGEVENHDSHSSTRQAFRKKLREGQLDDKEIEIDVSAGVSMGVEIMAPPGMEEMTNQLQSLFQNLGSDKTKKRKMKIKDALKALIDDEAAKLINPEELKQKAIDAVEQNGIVFIDEIDKICKKGEYSGADVSREGVQRDLLPLVEGSTVSTKHGMVKTDHILFIASGAFQVARPSDLI... | W | 1.W | CC(C)C[C@@H](C=CS(C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(I)c(O)c([N+](=O)[O-])c1 | LVS | 1.NA | true | false | 722.184631 | false | 3 | 1 |
1kyi__1__1.D_1.E__1.BA | train | 1kyi | X-RAY DIFFRACTION | 3.1 | true | MSEMTPREIVSELDQHIIGQADAKRAVAIALRNRWRRMQLQEPLRHEVTPKNILMIGPTGVGKTEIARRLAKLANAPFIKVEATKFTEVGYVGKEVDSIIRDLTDSAMKLVRQQEIAKNRARAEDVAEERILDALLPPAKNQWGEVENHDSHSSTRQAFRKKLREGQLDDKEIEIDVSAGVSMGVEIMAPPGMEEMTNQLQSLFQNLGSDKTKKRKMKIKDALKALIDDEAAKLINPEELKQKAIDAVEQNGIVFIDEIDKICKKGEYSGADVSREGVQRDLLPLVEGSTVSTKHGMVKTDHILFIASGAFQVARPSDLI... | D | 1.D | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | ATP | 1.BA | true | false | 506.995758 | false | 2 | 1 |
1kyi__1__1.M_1.N_1.T__1.KA | train | 1kyi | X-RAY DIFFRACTION | 3.1 | true | TTIVSVRRNGQVVVGGDGQVSLGNTVMKGNARKVRRLYNGKVLAGFAGGTADAFTLFELFERKLEMHQGHLLKSAVELAKDWRTDRALRKLEAMLIVADEKESLIITGIGDVVQPEEDQILAIGSGGNYALSAARALVENTELSAHEIVEKSLRIAGDICVFTNTNFTIEELPN | M | 1.M | CC(C)C[C@@H](C=CS(C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(I)c(O)c([N+](=O)[O-])c1 | LVS | 1.KA | true | false | 722.184631 | false | 3 | 1 |
1kyi__1__1.M_1.N_1.T__1.KA | train | 1kyi | X-RAY DIFFRACTION | 3.1 | true | MSEMTPREIVSELDQHIIGQADAKRAVAIALRNRWRRMQLQEPLRHEVTPKNILMIGPTGVGKTEIARRLAKLANAPFIKVEATKFTEVGYVGKEVDSIIRDLTDSAMKLVRQQEIAKNRARAEDVAEERILDALLPPAKNQWGEVENHDSHSSTRQAFRKKLREGQLDDKEIEIDVSAGVSMGVEIMAPPGMEEMTNQLQSLFQNLGSDKTKKRKMKIKDALKALIDDEAAKLINPEELKQKAIDAVEQNGIVFIDEIDKICKKGEYSGADVSREGVQRDLLPLVEGSTVSTKHGMVKTDHILFIASGAFQVARPSDLI... | T | 1.T | CC(C)C[C@@H](C=CS(C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(I)c(O)c([N+](=O)[O-])c1 | LVS | 1.KA | true | false | 722.184631 | false | 3 | 1 |
1kyi__1__1.M_1.R_1.S__1.PA | train | 1kyi | X-RAY DIFFRACTION | 3.1 | true | TTIVSVRRNGQVVVGGDGQVSLGNTVMKGNARKVRRLYNGKVLAGFAGGTADAFTLFELFERKLEMHQGHLLKSAVELAKDWRTDRALRKLEAMLIVADEKESLIITGIGDVVQPEEDQILAIGSGGNYALSAARALVENTELSAHEIVEKSLRIAGDICVFTNTNFTIEELPN | M | 1.M | CC(C)C[C@@H](C=CS(C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(I)c(O)c([N+](=O)[O-])c1 | LVS | 1.PA | true | false | 722.184631 | false | 3 | 1 |
1kyi__1__1.M_1.R_1.S__1.PA | train | 1kyi | X-RAY DIFFRACTION | 3.1 | true | MSEMTPREIVSELDQHIIGQADAKRAVAIALRNRWRRMQLQEPLRHEVTPKNILMIGPTGVGKTEIARRLAKLANAPFIKVEATKFTEVGYVGKEVDSIIRDLTDSAMKLVRQQEIAKNRARAEDVAEERILDALLPPAKNQWGEVENHDSHSSTRQAFRKKLREGQLDDKEIEIDVSAGVSMGVEIMAPPGMEEMTNQLQSLFQNLGSDKTKKRKMKIKDALKALIDDEAAKLINPEELKQKAIDAVEQNGIVFIDEIDKICKKGEYSGADVSREGVQRDLLPLVEGSTVSTKHGMVKTDHILFIASGAFQVARPSDLI... | S | 1.S | CC(C)C[C@@H](C=CS(C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(I)c(O)c([N+](=O)[O-])c1 | LVS | 1.PA | true | false | 722.184631 | false | 3 | 1 |
1kyi__1__1.C_1.I_1.J__1.HA | train | 1kyi | X-RAY DIFFRACTION | 3.1 | true | MSEMTPREIVSELDQHIIGQADAKRAVAIALRNRWRRMQLQEPLRHEVTPKNILMIGPTGVGKTEIARRLAKLANAPFIKVEATKFTEVGYVGKEVDSIIRDLTDSAMKLVRQQEIAKNRARAEDVAEERILDALLPPAKNQWGEVENHDSHSSTRQAFRKKLREGQLDDKEIEIDVSAGVSMGVEIMAPPGMEEMTNQLQSLFQNLGSDKTKKRKMKIKDALKALIDDEAAKLINPEELKQKAIDAVEQNGIVFIDEIDKICKKGEYSGADVSREGVQRDLLPLVEGSTVSTKHGMVKTDHILFIASGAFQVARPSDLI... | C | 1.C | CC(C)C[C@@H](C=CS(C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(I)c(O)c([N+](=O)[O-])c1 | LVS | 1.HA | true | false | 722.184631 | false | 3 | 1 |
1kyi__1__1.C_1.I_1.J__1.HA | train | 1kyi | X-RAY DIFFRACTION | 3.1 | true | TTIVSVRRNGQVVVGGDGQVSLGNTVMKGNARKVRRLYNGKVLAGFAGGTADAFTLFELFERKLEMHQGHLLKSAVELAKDWRTDRALRKLEAMLIVADEKESLIITGIGDVVQPEEDQILAIGSGGNYALSAARALVENTELSAHEIVEKSLRIAGDICVFTNTNFTIEELPN | I | 1.I | CC(C)C[C@@H](C=CS(C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(I)c(O)c([N+](=O)[O-])c1 | LVS | 1.HA | true | false | 722.184631 | false | 3 | 1 |
1kyi__1__1.T_1.U__1.SA | train | 1kyi | X-RAY DIFFRACTION | 3.1 | true | MSEMTPREIVSELDQHIIGQADAKRAVAIALRNRWRRMQLQEPLRHEVTPKNILMIGPTGVGKTEIARRLAKLANAPFIKVEATKFTEVGYVGKEVDSIIRDLTDSAMKLVRQQEIAKNRARAEDVAEERILDALLPPAKNQWGEVENHDSHSSTRQAFRKKLREGQLDDKEIEIDVSAGVSMGVEIMAPPGMEEMTNQLQSLFQNLGSDKTKKRKMKIKDALKALIDDEAAKLINPEELKQKAIDAVEQNGIVFIDEIDKICKKGEYSGADVSREGVQRDLLPLVEGSTVSTKHGMVKTDHILFIASGAFQVARPSDLI... | T | 1.T | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | ATP | 1.SA | true | false | 506.995758 | false | 2 | 1 |
1kyi__1__1.E_1.K_1.L__1.JA | train | 1kyi | X-RAY DIFFRACTION | 3.1 | true | MSEMTPREIVSELDQHIIGQADAKRAVAIALRNRWRRMQLQEPLRHEVTPKNILMIGPTGVGKTEIARRLAKLANAPFIKVEATKFTEVGYVGKEVDSIIRDLTDSAMKLVRQQEIAKNRARAEDVAEERILDALLPPAKNQWGEVENHDSHSSTRQAFRKKLREGQLDDKEIEIDVSAGVSMGVEIMAPPGMEEMTNQLQSLFQNLGSDKTKKRKMKIKDALKALIDDEAAKLINPEELKQKAIDAVEQNGIVFIDEIDKICKKGEYSGADVSREGVQRDLLPLVEGSTVSTKHGMVKTDHILFIASGAFQVARPSDLI... | E | 1.E | CC(C)C[C@@H](C=CS(C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(I)c(O)c([N+](=O)[O-])c1 | LVS | 1.JA | true | false | 722.184631 | false | 3 | 1 |
1kyi__1__1.E_1.K_1.L__1.JA | train | 1kyi | X-RAY DIFFRACTION | 3.1 | true | TTIVSVRRNGQVVVGGDGQVSLGNTVMKGNARKVRRLYNGKVLAGFAGGTADAFTLFELFERKLEMHQGHLLKSAVELAKDWRTDRALRKLEAMLIVADEKESLIITGIGDVVQPEEDQILAIGSGGNYALSAARALVENTELSAHEIVEKSLRIAGDICVFTNTNFTIEELPN | K | 1.K | CC(C)C[C@@H](C=CS(C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(I)c(O)c([N+](=O)[O-])c1 | LVS | 1.JA | true | false | 722.184631 | false | 3 | 1 |
1kyi__1__1.O_1.P_1.V__1.MA | train | 1kyi | X-RAY DIFFRACTION | 3.1 | true | TTIVSVRRNGQVVVGGDGQVSLGNTVMKGNARKVRRLYNGKVLAGFAGGTADAFTLFELFERKLEMHQGHLLKSAVELAKDWRTDRALRKLEAMLIVADEKESLIITGIGDVVQPEEDQILAIGSGGNYALSAARALVENTELSAHEIVEKSLRIAGDICVFTNTNFTIEELPN | O | 1.O | CC(C)C[C@@H](C=CS(C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(I)c(O)c([N+](=O)[O-])c1 | LVS | 1.MA | true | false | 722.184631 | false | 3 | 1 |
1kyi__1__1.O_1.P_1.V__1.MA | train | 1kyi | X-RAY DIFFRACTION | 3.1 | true | MSEMTPREIVSELDQHIIGQADAKRAVAIALRNRWRRMQLQEPLRHEVTPKNILMIGPTGVGKTEIARRLAKLANAPFIKVEATKFTEVGYVGKEVDSIIRDLTDSAMKLVRQQEIAKNRARAEDVAEERILDALLPPAKNQWGEVENHDSHSSTRQAFRKKLREGQLDDKEIEIDVSAGVSMGVEIMAPPGMEEMTNQLQSLFQNLGSDKTKKRKMKIKDALKALIDDEAAKLINPEELKQKAIDAVEQNGIVFIDEIDKICKKGEYSGADVSREGVQRDLLPLVEGSTVSTKHGMVKTDHILFIASGAFQVARPSDLI... | V | 1.V | CC(C)C[C@@H](C=CS(C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(I)c(O)c([N+](=O)[O-])c1 | LVS | 1.MA | true | false | 722.184631 | false | 3 | 1 |
1kyi__1__1.S_1.T__1.RA | train | 1kyi | X-RAY DIFFRACTION | 3.1 | true | MSEMTPREIVSELDQHIIGQADAKRAVAIALRNRWRRMQLQEPLRHEVTPKNILMIGPTGVGKTEIARRLAKLANAPFIKVEATKFTEVGYVGKEVDSIIRDLTDSAMKLVRQQEIAKNRARAEDVAEERILDALLPPAKNQWGEVENHDSHSSTRQAFRKKLREGQLDDKEIEIDVSAGVSMGVEIMAPPGMEEMTNQLQSLFQNLGSDKTKKRKMKIKDALKALIDDEAAKLINPEELKQKAIDAVEQNGIVFIDEIDKICKKGEYSGADVSREGVQRDLLPLVEGSTVSTKHGMVKTDHILFIASGAFQVARPSDLI... | S | 1.S | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | ATP | 1.RA | true | false | 506.995758 | false | 2 | 1 |
1kyo__1__1.C_1.P__1.Z | train | 1kyo | X-RAY DIFFRACTION | 2.97 | true | MAFRKSNVYLSLVNSYIIDSPQPSSINYWWNMGSLLGLCLVIQIVTGIFMAMHYSSNIELAFSSVEHIMRDVHNGYILRYLHANGASFFFMVMFMHMAKGLYYGSYRSPRVTLWNVGVIIFTLTIATAFLGYCCVYGQMSHWGATVITNLFSAIPFVGNDIVSWLWGGFSVSNPTIQRFFALHYLVPFIIAAMVIMHLMALHIHGSSNPLGITGNLDRIPMHSYFIFKDLVTVFLFMLILALFVFYSPNTLGHPDNYIPGNPLVTPASIVPEWYLLPFYAILRSIPDKLLGVITMFAAILVLLVLPFTDRSVVRGNTFKV... | C | 1.C | C/C=C(C)/C=C/C=C[C@H](OC)[C@@H](C)[C@@H](OC)[C@@H](C)CCc1oc2c(O)c(OC)cc(OC)c2c(=O)c1C | SMA | 1.Z | true | false | 514.29303 | false | 2 | 1 |
1kyo__1__1.C_1.P__1.Z | train | 1kyo | X-RAY DIFFRACTION | 2.97 | true | KSTYRTPNFDDVLKENNDADKGRSYAYFMVGAMGLLSSAGAKSTVETFISSMTATADVLAMAKVEVNLAAIPLGKNVVVKWQGKPVFIRHRTPHEIQEANSVDMSALKDPQTDADRVKDPQWLIMLGICTHLGCVPIGEAGDFGGWFCPCHGSHYDISGRIRKGPAPLNLEIPAYEFDGDKVIVG | P | 1.P | C/C=C(C)/C=C/C=C[C@H](OC)[C@@H](C)[C@@H](OC)[C@@H](C)CCc1oc2c(O)c(OC)cc(OC)c2c(=O)c1C | SMA | 1.Z | true | false | 514.29303 | false | 2 | 1 |
1kyi__1__1.Q_1.R_1.X__1.OA | train | 1kyi | X-RAY DIFFRACTION | 3.1 | true | TTIVSVRRNGQVVVGGDGQVSLGNTVMKGNARKVRRLYNGKVLAGFAGGTADAFTLFELFERKLEMHQGHLLKSAVELAKDWRTDRALRKLEAMLIVADEKESLIITGIGDVVQPEEDQILAIGSGGNYALSAARALVENTELSAHEIVEKSLRIAGDICVFTNTNFTIEELPN | Q | 1.Q | CC(C)C[C@@H](C=CS(C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(I)c(O)c([N+](=O)[O-])c1 | LVS | 1.OA | true | false | 722.184631 | false | 3 | 1 |
1kyi__1__1.Q_1.R_1.X__1.OA | train | 1kyi | X-RAY DIFFRACTION | 3.1 | true | MSEMTPREIVSELDQHIIGQADAKRAVAIALRNRWRRMQLQEPLRHEVTPKNILMIGPTGVGKTEIARRLAKLANAPFIKVEATKFTEVGYVGKEVDSIIRDLTDSAMKLVRQQEIAKNRARAEDVAEERILDALLPPAKNQWGEVENHDSHSSTRQAFRKKLREGQLDDKEIEIDVSAGVSMGVEIMAPPGMEEMTNQLQSLFQNLGSDKTKKRKMKIKDALKALIDDEAAKLINPEELKQKAIDAVEQNGIVFIDEIDKICKKGEYSGADVSREGVQRDLLPLVEGSTVSTKHGMVKTDHILFIASGAFQVARPSDLI... | X | 1.X | CC(C)C[C@@H](C=CS(C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(I)c(O)c([N+](=O)[O-])c1 | LVS | 1.OA | true | false | 722.184631 | false | 3 | 1 |
1kyo__1__1.C__1.X | train | 1kyo | X-RAY DIFFRACTION | 2.97 | true | MAFRKSNVYLSLVNSYIIDSPQPSSINYWWNMGSLLGLCLVIQIVTGIFMAMHYSSNIELAFSSVEHIMRDVHNGYILRYLHANGASFFFMVMFMHMAKGLYYGSYRSPRVTLWNVGVIIFTLTIATAFLGYCCVYGQMSHWGATVITNLFSAIPFVGNDIVSWLWGGFSVSNPTIQRFFALHYLVPFIIAAMVIMHLMALHIHGSSNPLGITGNLDRIPMHSYFIFKDLVTVFLFMLILALFVFYSPNTLGHPDNYIPGNPLVTPASIVPEWYLLPFYAILRSIPDKLLGVITMFAAILVLLVLPFTDRSVVRGNTFKV... | C | 1.C | CC=c1c(C)c2n3c1=Cc1c(C)c(CCC(=O)O)c4n1[Fe]31n3c(c(C)c(=CC)c3=C2)C=c2c(C)c(CCC(=O)O)c(n21)=C4 | HEC | 1.X | true | false | 618.192932 | false | 1 | 1 |
1kyn__1__1.A__1.C | train | 1kyn | X-RAY DIFFRACTION | 3.5 | true | IIGGRESRPHSRPYMAYLQIQSPAGQSRCGGFLVREDFVLTAAHCWGSNINVTLGAHNIQRRENTQQHITARRAIRHPQYNQRTIQNDIMLLQLSRRVRRNRNVNPVALPRAQEGLRPGTLCTVAGWGRVSMRRGTDTLREVQLRVQRDRQCLRIFGSYDPRRQICVGDRRERKAAFKGDSGGPLLCNNVAHGIVSYGKSSGVPPEVFTRVSSFLPWIRTTMRSFKLLDQMETPL | A | 1.A | O=C(c1ccc2ccccc2c1)[C@@H](c1cccc2ccccc12)P(=O)(O)O | KTP | 1.C | true | false | 376.086456 | false | 1 | 1 |
1kyo__1__1.D__1.AA | train | 1kyo | X-RAY DIFFRACTION | 2.97 | true | MTAAEHGLHAPAYAWSHNGPFETFDHASIRRGYQVYREVCAACHSLDRVAWRTLVGVSHTNEEVRNMAEEFEYDDEPDEQGNPKKRPGKLSDYIPGPYPNEQAARAANQGALPPDLSLIVKARHGGCDYIFSLLTGYPDEPPAGVALPPGSNYNPYFPGGSIAMARVLFDDMVEYEDGTPATTSQMAKDVTTFLNWCAEPEHDERKRLGLKTVIILSSLYLLSIWVKKFKWAGIKTRKFVFNPPKPRK | D | 1.D | CC=c1c(C)c2n3c1=Cc1c(C)c(CCC(=O)O)c4n1[Fe]31n3c(c(C)c(=CC)c3=C2)C=c2c(C)c(CCC(=O)O)c(n21)=C4 | HEC | 1.AA | true | false | 618.192932 | false | 1 | 1 |
1kyo__1__1.C__1.Y | train | 1kyo | X-RAY DIFFRACTION | 2.97 | true | MAFRKSNVYLSLVNSYIIDSPQPSSINYWWNMGSLLGLCLVIQIVTGIFMAMHYSSNIELAFSSVEHIMRDVHNGYILRYLHANGASFFFMVMFMHMAKGLYYGSYRSPRVTLWNVGVIIFTLTIATAFLGYCCVYGQMSHWGATVITNLFSAIPFVGNDIVSWLWGGFSVSNPTIQRFFALHYLVPFIIAAMVIMHLMALHIHGSSNPLGITGNLDRIPMHSYFIFKDLVTVFLFMLILALFVFYSPNTLGHPDNYIPGNPLVTPASIVPEWYLLPFYAILRSIPDKLLGVITMFAAILVLLVLPFTDRSVVRGNTFKV... | C | 1.C | CC=c1c(C)c2n3c1=Cc1c(C)c(CCC(=O)O)c4n1[Fe]31n3c(c(C)c(=CC)c3=C2)C=c2c(C)c(CCC(=O)O)c(n21)=C4 | HEC | 1.Y | true | false | 618.192932 | false | 1 | 1 |
1kyn__2__1.B__1.D | train | 1kyn | X-RAY DIFFRACTION | 3.5 | true | IIGGRESRPHSRPYMAYLQIQSPAGQSRCGGFLVREDFVLTAAHCWGSNINVTLGAHNIQRRENTQQHITARRAIRHPQYNQRTIQNDIMLLQLSRRVRRNRNVNPVALPRAQEGLRPGTLCTVAGWGRVSMRRGTDTLREVQLRVQRDRQCLRIFGSYDPRRQICVGDRRERKAAFKGDSGGPLLCNNVAHGIVSYGKSSGVPPEVFTRVSSFLPWIRTTMRSFKLLDQMETPL | B | 1.B | O=C(c1ccc2ccccc2c1)[C@@H](c1cccc2ccccc12)P(=O)(O)O | KTP | 1.D | true | false | 376.086456 | false | 1 | 1 |
1kyo__1__1.N__1.CA | train | 1kyo | X-RAY DIFFRACTION | 2.97 | true | MAFRKSNVYLSLVNSYIIDSPQPSSINYWWNMGSLLGLCLVIQIVTGIFMAMHYSSNIELAFSSVEHIMRDVHNGYILRYLHANGASFFFMVMFMHMAKGLYYGSYRSPRVTLWNVGVIIFTLTIATAFLGYCCVYGQMSHWGATVITNLFSAIPFVGNDIVSWLWGGFSVSNPTIQRFFALHYLVPFIIAAMVIMHLMALHIHGSSNPLGITGNLDRIPMHSYFIFKDLVTVFLFMLILALFVFYSPNTLGHPDNYIPGNPLVTPASIVPEWYLLPFYAILRSIPDKLLGVITMFAAILVLLVLPFTDRSVVRGNTFKV... | N | 1.N | CC=c1c(C)c2n3c1=Cc1c(C)c(CCC(=O)O)c4n1[Fe]31n3c(c(C)c(=CC)c3=C2)C=c2c(C)c(CCC(=O)O)c(n21)=C4 | HEC | 1.CA | true | false | 618.192932 | false | 1 | 1 |
1kyo__1__1.E_1.N__1.EA | train | 1kyo | X-RAY DIFFRACTION | 2.97 | true | KSTYRTPNFDDVLKENNDADKGRSYAYFMVGAMGLLSSAGAKSTVETFISSMTATADVLAMAKVEVNLAAIPLGKNVVVKWQGKPVFIRHRTPHEIQEANSVDMSALKDPQTDADRVKDPQWLIMLGICTHLGCVPIGEAGDFGGWFCPCHGSHYDISGRIRKGPAPLNLEIPAYEFDGDKVIVG | E | 1.E | C/C=C(C)/C=C/C=C[C@H](OC)[C@@H](C)[C@@H](OC)[C@@H](C)CCc1oc2c(O)c(OC)cc(OC)c2c(=O)c1C | SMA | 1.EA | true | false | 514.29303 | false | 2 | 1 |
1kyo__1__1.E_1.N__1.EA | train | 1kyo | X-RAY DIFFRACTION | 2.97 | true | MAFRKSNVYLSLVNSYIIDSPQPSSINYWWNMGSLLGLCLVIQIVTGIFMAMHYSSNIELAFSSVEHIMRDVHNGYILRYLHANGASFFFMVMFMHMAKGLYYGSYRSPRVTLWNVGVIIFTLTIATAFLGYCCVYGQMSHWGATVITNLFSAIPFVGNDIVSWLWGGFSVSNPTIQRFFALHYLVPFIIAAMVIMHLMALHIHGSSNPLGITGNLDRIPMHSYFIFKDLVTVFLFMLILALFVFYSPNTLGHPDNYIPGNPLVTPASIVPEWYLLPFYAILRSIPDKLLGVITMFAAILVLLVLPFTDRSVVRGNTFKV... | N | 1.N | C/C=C(C)/C=C/C=C[C@H](OC)[C@@H](C)[C@@H](OC)[C@@H](C)CCc1oc2c(O)c(OC)cc(OC)c2c(=O)c1C | SMA | 1.EA | true | false | 514.29303 | false | 2 | 1 |
1kyi__1__1.W_1.X__1.VA | train | 1kyi | X-RAY DIFFRACTION | 3.1 | true | MSEMTPREIVSELDQHIIGQADAKRAVAIALRNRWRRMQLQEPLRHEVTPKNILMIGPTGVGKTEIARRLAKLANAPFIKVEATKFTEVGYVGKEVDSIIRDLTDSAMKLVRQQEIAKNRARAEDVAEERILDALLPPAKNQWGEVENHDSHSSTRQAFRKKLREGQLDDKEIEIDVSAGVSMGVEIMAPPGMEEMTNQLQSLFQNLGSDKTKKRKMKIKDALKALIDDEAAKLINPEELKQKAIDAVEQNGIVFIDEIDKICKKGEYSGADVSREGVQRDLLPLVEGSTVSTKHGMVKTDHILFIASGAFQVARPSDLI... | W | 1.W | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | ATP | 1.VA | true | false | 506.995758 | false | 2 | 1 |
1kyi__1__1.V_1.W__1.UA | train | 1kyi | X-RAY DIFFRACTION | 3.1 | true | MSEMTPREIVSELDQHIIGQADAKRAVAIALRNRWRRMQLQEPLRHEVTPKNILMIGPTGVGKTEIARRLAKLANAPFIKVEATKFTEVGYVGKEVDSIIRDLTDSAMKLVRQQEIAKNRARAEDVAEERILDALLPPAKNQWGEVENHDSHSSTRQAFRKKLREGQLDDKEIEIDVSAGVSMGVEIMAPPGMEEMTNQLQSLFQNLGSDKTKKRKMKIKDALKALIDDEAAKLINPEELKQKAIDAVEQNGIVFIDEIDKICKKGEYSGADVSREGVQRDLLPLVEGSTVSTKHGMVKTDHILFIASGAFQVARPSDLI... | V | 1.V | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | ATP | 1.UA | true | false | 506.995758 | false | 2 | 1 |
1kyi__1__1.U_1.V__1.TA | train | 1kyi | X-RAY DIFFRACTION | 3.1 | true | MSEMTPREIVSELDQHIIGQADAKRAVAIALRNRWRRMQLQEPLRHEVTPKNILMIGPTGVGKTEIARRLAKLANAPFIKVEATKFTEVGYVGKEVDSIIRDLTDSAMKLVRQQEIAKNRARAEDVAEERILDALLPPAKNQWGEVENHDSHSSTRQAFRKKLREGQLDDKEIEIDVSAGVSMGVEIMAPPGMEEMTNQLQSLFQNLGSDKTKKRKMKIKDALKALIDDEAAKLINPEELKQKAIDAVEQNGIVFIDEIDKICKKGEYSGADVSREGVQRDLLPLVEGSTVSTKHGMVKTDHILFIASGAFQVARPSDLI... | U | 1.U | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | ATP | 1.TA | true | false | 506.995758 | false | 2 | 1 |
1kyo__1__1.N__1.DA | train | 1kyo | X-RAY DIFFRACTION | 2.97 | true | MAFRKSNVYLSLVNSYIIDSPQPSSINYWWNMGSLLGLCLVIQIVTGIFMAMHYSSNIELAFSSVEHIMRDVHNGYILRYLHANGASFFFMVMFMHMAKGLYYGSYRSPRVTLWNVGVIIFTLTIATAFLGYCCVYGQMSHWGATVITNLFSAIPFVGNDIVSWLWGGFSVSNPTIQRFFALHYLVPFIIAAMVIMHLMALHIHGSSNPLGITGNLDRIPMHSYFIFKDLVTVFLFMLILALFVFYSPNTLGHPDNYIPGNPLVTPASIVPEWYLLPFYAILRSIPDKLLGVITMFAAILVLLVLPFTDRSVVRGNTFKV... | N | 1.N | CC=c1c(C)c2n3c1=Cc1c(C)c(CCC(=O)O)c4n1[Fe]31n3c(c(C)c(=CC)c3=C2)C=c2c(C)c(CCC(=O)O)c(n21)=C4 | HEC | 1.DA | true | false | 618.192932 | false | 1 | 1 |
1kyi__1__1.S_1.X__1.QA | train | 1kyi | X-RAY DIFFRACTION | 3.1 | true | MSEMTPREIVSELDQHIIGQADAKRAVAIALRNRWRRMQLQEPLRHEVTPKNILMIGPTGVGKTEIARRLAKLANAPFIKVEATKFTEVGYVGKEVDSIIRDLTDSAMKLVRQQEIAKNRARAEDVAEERILDALLPPAKNQWGEVENHDSHSSTRQAFRKKLREGQLDDKEIEIDVSAGVSMGVEIMAPPGMEEMTNQLQSLFQNLGSDKTKKRKMKIKDALKALIDDEAAKLINPEELKQKAIDAVEQNGIVFIDEIDKICKKGEYSGADVSREGVQRDLLPLVEGSTVSTKHGMVKTDHILFIASGAFQVARPSDLI... | S | 1.S | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | ATP | 1.QA | true | false | 506.995758 | false | 2 | 1 |
1kyi__1__1.N_1.O_1.U__1.LA | train | 1kyi | X-RAY DIFFRACTION | 3.1 | true | TTIVSVRRNGQVVVGGDGQVSLGNTVMKGNARKVRRLYNGKVLAGFAGGTADAFTLFELFERKLEMHQGHLLKSAVELAKDWRTDRALRKLEAMLIVADEKESLIITGIGDVVQPEEDQILAIGSGGNYALSAARALVENTELSAHEIVEKSLRIAGDICVFTNTNFTIEELPN | N | 1.N | CC(C)C[C@@H](C=CS(C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(I)c(O)c([N+](=O)[O-])c1 | LVS | 1.LA | true | false | 722.184631 | false | 3 | 1 |
1kyi__1__1.N_1.O_1.U__1.LA | train | 1kyi | X-RAY DIFFRACTION | 3.1 | true | MSEMTPREIVSELDQHIIGQADAKRAVAIALRNRWRRMQLQEPLRHEVTPKNILMIGPTGVGKTEIARRLAKLANAPFIKVEATKFTEVGYVGKEVDSIIRDLTDSAMKLVRQQEIAKNRARAEDVAEERILDALLPPAKNQWGEVENHDSHSSTRQAFRKKLREGQLDDKEIEIDVSAGVSMGVEIMAPPGMEEMTNQLQSLFQNLGSDKTKKRKMKIKDALKALIDDEAAKLINPEELKQKAIDAVEQNGIVFIDEIDKICKKGEYSGADVSREGVQRDLLPLVEGSTVSTKHGMVKTDHILFIASGAFQVARPSDLI... | U | 1.U | CC(C)C[C@@H](C=CS(C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(I)c(O)c([N+](=O)[O-])c1 | LVS | 1.LA | true | false | 722.184631 | false | 3 | 1 |
1kyq__1__1.A__1.D | train | 1kyq | X-RAY DIFFRACTION | 2.2 | true | MVKSLQLAHQLKDKRILLIGGGEVGLTRLYKLMPTGCKLTLVSPDLHKSIIPKFGKFIQNKDQPDYREDAKRFINPNWDPTKNEIYEYIRSDFKDEYLDLENENDAWYIIMTCIPDHPESARIYHLCKERFGKQQLVNVADKPDLCDFYFGANLEIGDRLQILISTNGLSPRFGALVRDEIRNLFTQMGDLALEDAVVKLGELRRGIRLLAPDDKDVKYRMDWARRCTDLFGIQHCHNIDVKRLLDLFKVMFQEQNCSLQFPPRERLLSEYCSS | A | 1.A | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | NAD | 1.D | true | false | 663.109131 | false | 1 | 1 |
1kyi__1__1.A_1.G_1.H__1.FA | train | 1kyi | X-RAY DIFFRACTION | 3.1 | true | MSEMTPREIVSELDQHIIGQADAKRAVAIALRNRWRRMQLQEPLRHEVTPKNILMIGPTGVGKTEIARRLAKLANAPFIKVEATKFTEVGYVGKEVDSIIRDLTDSAMKLVRQQEIAKNRARAEDVAEERILDALLPPAKNQWGEVENHDSHSSTRQAFRKKLREGQLDDKEIEIDVSAGVSMGVEIMAPPGMEEMTNQLQSLFQNLGSDKTKKRKMKIKDALKALIDDEAAKLINPEELKQKAIDAVEQNGIVFIDEIDKICKKGEYSGADVSREGVQRDLLPLVEGSTVSTKHGMVKTDHILFIASGAFQVARPSDLI... | A | 1.A | CC(C)C[C@@H](C=CS(C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(I)c(O)c([N+](=O)[O-])c1 | LVS | 1.FA | true | false | 722.184631 | false | 3 | 1 |
1kyi__1__1.A_1.G_1.H__1.FA | train | 1kyi | X-RAY DIFFRACTION | 3.1 | true | TTIVSVRRNGQVVVGGDGQVSLGNTVMKGNARKVRRLYNGKVLAGFAGGTADAFTLFELFERKLEMHQGHLLKSAVELAKDWRTDRALRKLEAMLIVADEKESLIITGIGDVVQPEEDQILAIGSGGNYALSAARALVENTELSAHEIVEKSLRIAGDICVFTNTNFTIEELPN | G | 1.G | CC(C)C[C@@H](C=CS(C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(I)c(O)c([N+](=O)[O-])c1 | LVS | 1.FA | true | false | 722.184631 | false | 3 | 1 |
1kyq__1__1.B__1.E | train | 1kyq | X-RAY DIFFRACTION | 2.2 | true | MVKSLQLAHQLKDKRILLIGGGEVGLTRLYKLMPTGCKLTLVSPDLHKSIIPKFGKFIQNKDQPDYREDAKRFINPNWDPTKNEIYEYIRSDFKDEYLDLENENDAWYIIMTCIPDHPESARIYHLCKERFGKQQLVNVADKPDLCDFYFGANLEIGDRLQILISTNGLSPRFGALVRDEIRNLFTQMGDLALEDAVVKLGELRRGIRLLAPDDKDVKYRMDWARRCTDLFGIQHCHNIDVKRLLDLFKVMFQEQNCSLQFPPRERLLSEYCSS | B | 1.B | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | NAD | 1.E | true | false | 663.109131 | false | 1 | 1 |
1kyq__2__1.C__1.F | train | 1kyq | X-RAY DIFFRACTION | 2.2 | true | MVKSLQLAHQLKDKRILLIGGGEVGLTRLYKLMPTGCKLTLVSPDLHKSIIPKFGKFIQNKDQPDYREDAKRFINPNWDPTKNEIYEYIRSDFKDEYLDLENENDAWYIIMTCIPDHPESARIYHLCKERFGKQQLVNVADKPDLCDFYFGANLEIGDRLQILISTNGLSPRFGALVRDEIRNLFTQMGDLALEDAVVKLGELRRGIRLLAPDDKDVKYRMDWARRCTDLFGIQHCHNIDVKRLLDLFKVMFQEQNCSLQFPPRERLLSEYCSS | C | 1.C | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | NAD | 1.F | true | false | 663.109131 | false | 1 | 1 |
1kyw__1__1.C__1.F | train | 1kyw | X-RAY DIFFRACTION | 2.4 | true | MGSTGETQITPTHISDEEANLFAMQLASASVLPMILKSALELDLLEIIAKAGPGAQISPIEIASQLPTTNPDAPVMLDRMLRLLACYIILTCSVRTQQDGKVQRLYGLATVAKYLVKNEDGVSISALNLMNQDKVLMESWYHLKDAVLDGGIPFNKAYGMTAFEYHGTDPRFNKVFNKGMSDHSTITMKKILETYTGFEGLKSLVDVGGGTGAVINTIVSKYPTIKGINFDLPHVIEDAPSYPGVEHVGGDMFVSIPKADAVFMKWICHDWSDEHCLKFLKNCYEALPDNGKVIVAECILPVAPDSSLATKGVVHIDVIM... | C | 1.C | COc1cc(/C=C/C(O)O)cc(O)c1O | HFL | 1.F | true | true | 212.068466 | false | 1 | 1 |
1kyq__2__2.C__2.F | train | 1kyq | X-RAY DIFFRACTION | 2.2 | true | MVKSLQLAHQLKDKRILLIGGGEVGLTRLYKLMPTGCKLTLVSPDLHKSIIPKFGKFIQNKDQPDYREDAKRFINPNWDPTKNEIYEYIRSDFKDEYLDLENENDAWYIIMTCIPDHPESARIYHLCKERFGKQQLVNVADKPDLCDFYFGANLEIGDRLQILISTNGLSPRFGALVRDEIRNLFTQMGDLALEDAVVKLGELRRGIRLLAPDDKDVKYRMDWARRCTDLFGIQHCHNIDVKRLLDLFKVMFQEQNCSLQFPPRERLLSEYCSS | C | 2.C | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | NAD | 2.F | true | false | 663.109131 | false | 1 | 1 |
1kyu__1__1.A__1.B | train | 1kyu | X-RAY DIFFRACTION | 1.8 | true | GSPGIRLGSSEDNFARFVCKNNGVLFENQLLQIGLKSEFRQNLGRMFIFYGNKTSTQFLNFTPTLICADDLQTNLNLQTKPVDPTVDGGAQVQQVVNIECISDFTEAPVLNIQFRYGGTFQNVSVKLPITLNKFFQPTEMASQDFFQRWKQLSNPQQEVQNIFKAKHPMDTEITKAKIIGFGSALLEEVDPNPANFVGAGIIHTKTTQIGCLLRLEPNLQAQMYRLTLRTSKDTVSQRLCELLSEQF | A | 1.A | NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CO)C(=O)O | SER-ASP-PRO-PHE-LYS | 1.B | true | false | 592.285706 | false | 1 | 1 |
1kyz__1__1.A__1.E | train | 1kyz | X-RAY DIFFRACTION | 2.2 | true | MGSTGETQITPTHISDEEANLFAMQLASASVLPMILKSALELDLLEIIAKAGPGAQISPIEIASQLPTTNPDAPVMLDRMLRLLACYIILTCSVRTQQDGKVQRLYGLATVAKYLVKNEDGVSISALNLMNQDKVLMESWYHLKDAVLDGGIPFNKAYGMTAFEYHGTDPRFNKVFNKGMSDHSTITMKKILETYTGFEGLKSLVDVGGGTGAVINTIVSKYPTIKGINFDLPHVIEDAPSYPGVEHVGGDMFVSIPKADAVFMKWICHDWSDEHCLKFLKNCYEALPDNGKVIVAECILPVAPDSSLATKGVVHIDVIM... | A | 1.A | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O | SAH | 1.E | true | false | 384.121582 | false | 1 | 1 |
1kyw__2__1.B__1.D | train | 1kyw | X-RAY DIFFRACTION | 2.4 | true | MGSTGETQITPTHISDEEANLFAMQLASASVLPMILKSALELDLLEIIAKAGPGAQISPIEIASQLPTTNPDAPVMLDRMLRLLACYIILTCSVRTQQDGKVQRLYGLATVAKYLVKNEDGVSISALNLMNQDKVLMESWYHLKDAVLDGGIPFNKAYGMTAFEYHGTDPRFNKVFNKGMSDHSTITMKKILETYTGFEGLKSLVDVGGGTGAVINTIVSKYPTIKGINFDLPHVIEDAPSYPGVEHVGGDMFVSIPKADAVFMKWICHDWSDEHCLKFLKNCYEALPDNGKVIVAECILPVAPDSSLATKGVVHIDVIM... | B | 1.B | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O | SAH | 1.D | true | false | 384.121582 | false | 1 | 1 |
1kyw__1__1.C__1.E | train | 1kyw | X-RAY DIFFRACTION | 2.4 | true | MGSTGETQITPTHISDEEANLFAMQLASASVLPMILKSALELDLLEIIAKAGPGAQISPIEIASQLPTTNPDAPVMLDRMLRLLACYIILTCSVRTQQDGKVQRLYGLATVAKYLVKNEDGVSISALNLMNQDKVLMESWYHLKDAVLDGGIPFNKAYGMTAFEYHGTDPRFNKVFNKGMSDHSTITMKKILETYTGFEGLKSLVDVGGGTGAVINTIVSKYPTIKGINFDLPHVIEDAPSYPGVEHVGGDMFVSIPKADAVFMKWICHDWSDEHCLKFLKNCYEALPDNGKVIVAECILPVAPDSSLATKGVVHIDVIM... | C | 1.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O | SAH | 1.E | true | false | 384.121582 | false | 1 | 1 |
1kyz__1__1.A__1.D | train | 1kyz | X-RAY DIFFRACTION | 2.2 | true | MGSTGETQITPTHISDEEANLFAMQLASASVLPMILKSALELDLLEIIAKAGPGAQISPIEIASQLPTTNPDAPVMLDRMLRLLACYIILTCSVRTQQDGKVQRLYGLATVAKYLVKNEDGVSISALNLMNQDKVLMESWYHLKDAVLDGGIPFNKAYGMTAFEYHGTDPRFNKVFNKGMSDHSTITMKKILETYTGFEGLKSLVDVGGGTGAVINTIVSKYPTIKGINFDLPHVIEDAPSYPGVEHVGGDMFVSIPKADAVFMKWICHDWSDEHCLKFLKNCYEALPDNGKVIVAECILPVAPDSSLATKGVVHIDVIM... | A | 1.A | COc1cc(/C=C/C(=O)O)ccc1O | FER | 1.D | true | false | 194.057907 | false | 1 | 1 |
1kyw__2__2.B__2.D | train | 1kyw | X-RAY DIFFRACTION | 2.4 | true | MGSTGETQITPTHISDEEANLFAMQLASASVLPMILKSALELDLLEIIAKAGPGAQISPIEIASQLPTTNPDAPVMLDRMLRLLACYIILTCSVRTQQDGKVQRLYGLATVAKYLVKNEDGVSISALNLMNQDKVLMESWYHLKDAVLDGGIPFNKAYGMTAFEYHGTDPRFNKVFNKGMSDHSTITMKKILETYTGFEGLKSLVDVGGGTGAVINTIVSKYPTIKGINFDLPHVIEDAPSYPGVEHVGGDMFVSIPKADAVFMKWICHDWSDEHCLKFLKNCYEALPDNGKVIVAECILPVAPDSSLATKGVVHIDVIM... | B | 2.B | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O | SAH | 2.D | true | false | 384.121582 | false | 1 | 1 |
1kyz__1__1.C__1.H | train | 1kyz | X-RAY DIFFRACTION | 2.2 | true | MGSTGETQITPTHISDEEANLFAMQLASASVLPMILKSALELDLLEIIAKAGPGAQISPIEIASQLPTTNPDAPVMLDRMLRLLACYIILTCSVRTQQDGKVQRLYGLATVAKYLVKNEDGVSISALNLMNQDKVLMESWYHLKDAVLDGGIPFNKAYGMTAFEYHGTDPRFNKVFNKGMSDHSTITMKKILETYTGFEGLKSLVDVGGGTGAVINTIVSKYPTIKGINFDLPHVIEDAPSYPGVEHVGGDMFVSIPKADAVFMKWICHDWSDEHCLKFLKNCYEALPDNGKVIVAECILPVAPDSSLATKGVVHIDVIM... | C | 1.C | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O | SAH | 1.H | true | false | 384.121582 | true | 1 | 1 |
1kz8__1__1.A_1.B__1.C | train | 1kz8 | X-RAY DIFFRACTION | 2 | true | TDQAAFDTNIVTLTRFVMEQGRKARGTGEMTQLLNSLCTAVKAISTAVRKAGIAHLYGIAGSTNVTGDQVKKLDVLSNDLVINVLKSSFATCVLVTEEDKNAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSIGTIFGIYRKNSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMVNGVNCFMLDPAIGEFILVDRNVKIKKKGSIYSINEGYAKEFDPAITEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFMYPANKKSPKGKLRLLYECNPMAYVMEKAGGLATTGKEAVLDIVPTDIHQRAPIILGS... | A | 1.A | O=P(O)(O)OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O | F6P | 1.C | true | false | 260.029724 | true | 2 | 1 |
1kz8__1__1.A_1.B__1.G | train | 1kz8 | X-RAY DIFFRACTION | 2 | true | TDQAAFDTNIVTLTRFVMEQGRKARGTGEMTQLLNSLCTAVKAISTAVRKAGIAHLYGIAGSTNVTGDQVKKLDVLSNDLVINVLKSSFATCVLVTEEDKNAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSIGTIFGIYRKNSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMVNGVNCFMLDPAIGEFILVDRNVKIKKKGSIYSINEGYAKEFDPAITEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFMYPANKKSPKGKLRLLYECNPMAYVMEKAGGLATTGKEAVLDIVPTDIHQRAPIILGS... | A | 1.A | O=P(O)(O)OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O | F6P | 1.G | true | false | 260.029724 | true | 2 | 1 |
1kyz__2__1.B_2.B__2.F | train | 1kyz | X-RAY DIFFRACTION | 2.2 | true | MGSTGETQITPTHISDEEANLFAMQLASASVLPMILKSALELDLLEIIAKAGPGAQISPIEIASQLPTTNPDAPVMLDRMLRLLACYIILTCSVRTQQDGKVQRLYGLATVAKYLVKNEDGVSISALNLMNQDKVLMESWYHLKDAVLDGGIPFNKAYGMTAFEYHGTDPRFNKVFNKGMSDHSTITMKKILETYTGFEGLKSLVDVGGGTGAVINTIVSKYPTIKGINFDLPHVIEDAPSYPGVEHVGGDMFVSIPKADAVFMKWICHDWSDEHCLKFLKNCYEALPDNGKVIVAECILPVAPDSSLATKGVVHIDVIM... | B | 1.B | COc1cc(/C=C/C(=O)O)ccc1O | FER | 2.F | true | false | 194.057907 | false | 2 | 1 |
1kyz__2__1.B_2.B__1.F | train | 1kyz | X-RAY DIFFRACTION | 2.2 | true | MGSTGETQITPTHISDEEANLFAMQLASASVLPMILKSALELDLLEIIAKAGPGAQISPIEIASQLPTTNPDAPVMLDRMLRLLACYIILTCSVRTQQDGKVQRLYGLATVAKYLVKNEDGVSISALNLMNQDKVLMESWYHLKDAVLDGGIPFNKAYGMTAFEYHGTDPRFNKVFNKGMSDHSTITMKKILETYTGFEGLKSLVDVGGGTGAVINTIVSKYPTIKGINFDLPHVIEDAPSYPGVEHVGGDMFVSIPKADAVFMKWICHDWSDEHCLKFLKNCYEALPDNGKVIVAECILPVAPDSSLATKGVVHIDVIM... | B | 1.B | COc1cc(/C=C/C(=O)O)ccc1O | FER | 1.F | true | false | 194.057907 | false | 2 | 1 |
1kz8__1__1.A_2.B__1.F_2.J | train | 1kz8 | X-RAY DIFFRACTION | 2 | true | TDQAAFDTNIVTLTRFVMEQGRKARGTGEMTQLLNSLCTAVKAISTAVRKAGIAHLYGIAGSTNVTGDQVKKLDVLSNDLVINVLKSSFATCVLVTEEDKNAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSIGTIFGIYRKNSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMVNGVNCFMLDPAIGEFILVDRNVKIKKKGSIYSINEGYAKEFDPAITEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFMYPANKKSPKGKLRLLYECNPMAYVMEKAGGLATTGKEAVLDIVPTDIHQRAPIILGS... | A | 1.A | CCOc1cc2ncnc(Nc3cccc(-c4csc(CO)n4)c3)c2cc1OCC | PFE | 1.F | true | false | 422.141266 | true | 2 | 2 |
1kyz__1__1.C__1.I | train | 1kyz | X-RAY DIFFRACTION | 2.2 | true | MGSTGETQITPTHISDEEANLFAMQLASASVLPMILKSALELDLLEIIAKAGPGAQISPIEIASQLPTTNPDAPVMLDRMLRLLACYIILTCSVRTQQDGKVQRLYGLATVAKYLVKNEDGVSISALNLMNQDKVLMESWYHLKDAVLDGGIPFNKAYGMTAFEYHGTDPRFNKVFNKGMSDHSTITMKKILETYTGFEGLKSLVDVGGGTGAVINTIVSKYPTIKGINFDLPHVIEDAPSYPGVEHVGGDMFVSIPKADAVFMKWICHDWSDEHCLKFLKNCYEALPDNGKVIVAECILPVAPDSSLATKGVVHIDVIM... | C | 1.C | COc1cc(/C=C/C(=O)O)ccc1O | FER | 1.I | true | false | 194.057907 | false | 1 | 1 |
1kyz__2__1.B__1.G | train | 1kyz | X-RAY DIFFRACTION | 2.2 | true | MGSTGETQITPTHISDEEANLFAMQLASASVLPMILKSALELDLLEIIAKAGPGAQISPIEIASQLPTTNPDAPVMLDRMLRLLACYIILTCSVRTQQDGKVQRLYGLATVAKYLVKNEDGVSISALNLMNQDKVLMESWYHLKDAVLDGGIPFNKAYGMTAFEYHGTDPRFNKVFNKGMSDHSTITMKKILETYTGFEGLKSLVDVGGGTGAVINTIVSKYPTIKGINFDLPHVIEDAPSYPGVEHVGGDMFVSIPKADAVFMKWICHDWSDEHCLKFLKNCYEALPDNGKVIVAECILPVAPDSSLATKGVVHIDVIM... | B | 1.B | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O | SAH | 1.G | true | false | 384.121582 | false | 1 | 1 |
1kz8__1__1.A__1.E | train | 1kz8 | X-RAY DIFFRACTION | 2 | true | TDQAAFDTNIVTLTRFVMEQGRKARGTGEMTQLLNSLCTAVKAISTAVRKAGIAHLYGIAGSTNVTGDQVKKLDVLSNDLVINVLKSSFATCVLVTEEDKNAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSIGTIFGIYRKNSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMVNGVNCFMLDPAIGEFILVDRNVKIKKKGSIYSINEGYAKEFDPAITEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFMYPANKKSPKGKLRLLYECNPMAYVMEKAGGLATTGKEAVLDIVPTDIHQRAPIILGS... | A | 1.A | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | AMP | 1.E | true | false | 347.06308 | true | 1 | 1 |
1kz8__1__1.B_2.A__1.J_2.F | train | 1kz8 | X-RAY DIFFRACTION | 2 | true | TDQAAFDTNIVTLTRFVMEQGRKARGTGEMTQLLNSLCTAVKAISTAVRKAGIAHLYGIAGSTNVTGDQVKKLDVLSNDLVINVLKSSFATCVLVTEEDKNAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSIGTIFGIYRKNSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMVNGVNCFMLDPAIGEFILVDRNVKIKKKGSIYSINEGYAKEFDPAITEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFMYPANKKSPKGKLRLLYECNPMAYVMEKAGGLATTGKEAVLDIVPTDIHQRAPIILGS... | B | 1.B | CCOc1cc2ncnc(Nc3cccc(-c4csc(CO)n4)c3)c2cc1OCC | PFE | 1.J | true | false | 422.141266 | true | 2 | 2 |
1kz8__1__1.B__1.I | train | 1kz8 | X-RAY DIFFRACTION | 2 | true | TDQAAFDTNIVTLTRFVMEQGRKARGTGEMTQLLNSLCTAVKAISTAVRKAGIAHLYGIAGSTNVTGDQVKKLDVLSNDLVINVLKSSFATCVLVTEEDKNAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSIGTIFGIYRKNSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMVNGVNCFMLDPAIGEFILVDRNVKIKKKGSIYSINEGYAKEFDPAITEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFMYPANKKSPKGKLRLLYECNPMAYVMEKAGGLATTGKEAVLDIVPTDIHQRAPIILGS... | B | 1.B | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | AMP | 1.I | true | false | 347.06308 | true | 1 | 1 |
1kz8__1__2.A__2.E | train | 1kz8 | X-RAY DIFFRACTION | 2 | true | TDQAAFDTNIVTLTRFVMEQGRKARGTGEMTQLLNSLCTAVKAISTAVRKAGIAHLYGIAGSTNVTGDQVKKLDVLSNDLVINVLKSSFATCVLVTEEDKNAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSIGTIFGIYRKNSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMVNGVNCFMLDPAIGEFILVDRNVKIKKKGSIYSINEGYAKEFDPAITEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFMYPANKKSPKGKLRLLYECNPMAYVMEKAGGLATTGKEAVLDIVPTDIHQRAPIILGS... | A | 2.A | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | AMP | 2.E | true | false | 347.06308 | true | 1 | 1 |
1kzl__1__1.A__1.C | train | 1kzl | X-RAY DIFFRACTION | 2.1 | true | MFTGLVEAIGVVKDVQGTIDNGFAMKIEAPQILDDCHTGDSIAVNGTCLTVTDFDRYHFTVGIAPESLRLTNLGQCKAGDPVNLERAVLSSTRMGGHFVQGHVDTVAEIVEKKQDGEAIDFTFRPRDPFVLKYIVYKGYIALDGTSLTITHVDDSTFSIMMISYTQSKVIMAKKNVGDLVNVEVDQIGKYTEKLVEAHIADWIKKTQA | A | 1.A | O=C(O)CCc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O | CRM | 1.C | true | false | 386.107391 | false | 1 | 1 |
1kzn__1__1.A__1.B | train | 1kzn | X-RAY DIFFRACTION | 2.3 | true | GLDAVRKRPGMYIGDTDDGTGLHHMVFEVVDNAIDEALAGHCKEIIVTIHADNSVSVQDDGRGIPTGIHPEEGVSAAEVIMTVLHAGGKFDDNSYKVSGGLHGVGVSVVNALSQKLELVIQREGKIHRQIYEHGVPQAPLAVTGETEKTGTMVRFWPSLETFTNVTEFEYEILAKRLRELSFLNSGVSIRLRDKRDGKEDHFHYE | A | 1.A | CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C | CBN | 1.B | true | false | 696.208618 | false | 1 | 1 |
1kz8__1__2.A_2.B__2.C | train | 1kz8 | X-RAY DIFFRACTION | 2 | true | TDQAAFDTNIVTLTRFVMEQGRKARGTGEMTQLLNSLCTAVKAISTAVRKAGIAHLYGIAGSTNVTGDQVKKLDVLSNDLVINVLKSSFATCVLVTEEDKNAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSIGTIFGIYRKNSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMVNGVNCFMLDPAIGEFILVDRNVKIKKKGSIYSINEGYAKEFDPAITEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFMYPANKKSPKGKLRLLYECNPMAYVMEKAGGLATTGKEAVLDIVPTDIHQRAPIILGS... | A | 2.A | O=P(O)(O)OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O | F6P | 2.C | true | false | 260.029724 | true | 2 | 1 |
1kz8__1__2.A_2.B__2.G | train | 1kz8 | X-RAY DIFFRACTION | 2 | true | TDQAAFDTNIVTLTRFVMEQGRKARGTGEMTQLLNSLCTAVKAISTAVRKAGIAHLYGIAGSTNVTGDQVKKLDVLSNDLVINVLKSSFATCVLVTEEDKNAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSIGTIFGIYRKNSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMVNGVNCFMLDPAIGEFILVDRNVKIKKKGSIYSINEGYAKEFDPAITEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFMYPANKKSPKGKLRLLYECNPMAYVMEKAGGLATTGKEAVLDIVPTDIHQRAPIILGS... | A | 2.A | O=P(O)(O)OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O | F6P | 2.G | true | false | 260.029724 | true | 2 | 1 |
1kzp__1__1.A_1.B_1.C__1.C_1.D_1.G | train | 1kzp | X-RAY DIFFRACTION | 2.1 | true | MAATEGVGESAPGGEPGQPEQPPPPPPPPPAQQPQEEEMAAEAGEAAASPMDDGFLSLDSPTYVLYRDRAEWADIDPVPQNDGPSPVVQIIYSEKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLRSLQKDLQEEMNYIIAIIEEQPKNYQVWHHRRVLVEWLKDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFRLWDNELQYVDQLLKEDVRNNSVWNQRHFVISNTTGYSDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSRYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | A | 1.A | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CCSC)C(=O)O | LYS-CYS-VAL-ILE-MET | 1.C | true | false | 535.249817 | false | 3 | 3 |
1kzp__1__1.A_1.B_1.C__1.C_1.D_1.G | train | 1kzp | X-RAY DIFFRACTION | 2.1 | true | MASSSSFTYYCPPSSSPVWSEPLYSLRPEHARERLQDDSVETVTSIEQAKVEEKIQEVFSSYKFNHLVPRLVLQREKHFHYLKRGLRQLTDAYECLDASRPWLCYWILHSLELLDEPIPQIVATDVCQFLELCQSPDGGFGGGPGQYPHLAPTYAAVNALCIIGTEEAYNVINREKLLQYLYSLKQPDGSFLMHVGGEVDVRSAYCAASVASLTNIITPDLFEGTAEWIARCQNWEGGIGGVPGMEAHGGYTFCGLAALVILKKERSLNLKSLLQWVTSRQMRFEGGFQGRCNKLVDGCYSFWQAGLLPLLHRALHAQGD... | B | 1.B | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CCSC)C(=O)O | LYS-CYS-VAL-ILE-MET | 1.C | true | false | 535.249817 | false | 3 | 3 |
1kzp__1__1.A_1.B_1.C__1.C_1.D_1.G | train | 1kzp | X-RAY DIFFRACTION | 2.1 | true | MASSSSFTYYCPPSSSPVWSEPLYSLRPEHARERLQDDSVETVTSIEQAKVEEKIQEVFSSYKFNHLVPRLVLQREKHFHYLKRGLRQLTDAYECLDASRPWLCYWILHSLELLDEPIPQIVATDVCQFLELCQSPDGGFGGGPGQYPHLAPTYAAVNALCIIGTEEAYNVINREKLLQYLYSLKQPDGSFLMHVGGEVDVRSAYCAASVASLTNIITPDLFEGTAEWIARCQNWEGGIGGVPGMEAHGGYTFCGLAALVILKKERSLNLKSLLQWVTSRQMRFEGGFQGRCNKLVDGCYSFWQAGLLPLLHRALHAQGD... | B | 1.B | [Zn+2] | ZN | 1.D | false | false | 63.928043 | false | 3 | 3 |
1kzp__1__1.A_1.B_1.C__1.C_1.D_1.G | train | 1kzp | X-RAY DIFFRACTION | 2.1 | true | KKKSKTKCVIM | C | 1.C | [Zn+2] | ZN | 1.D | false | false | 63.928043 | false | 3 | 3 |
1kzp__1__1.A_1.B_1.C__1.C_1.D_1.G | train | 1kzp | X-RAY DIFFRACTION | 2.1 | true | MAATEGVGESAPGGEPGQPEQPPPPPPPPPAQQPQEEEMAAEAGEAAASPMDDGFLSLDSPTYVLYRDRAEWADIDPVPQNDGPSPVVQIIYSEKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLRSLQKDLQEEMNYIIAIIEEQPKNYQVWHHRRVLVEWLKDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFRLWDNELQYVDQLLKEDVRNNSVWNQRHFVISNTTGYSDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSRYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | A | 1.A | C/C=C(\C)CC/C=C(\C)CCC=C(C)C | FAR | 1.G | true | true | 206.203445 | false | 3 | 3 |
1kzp__1__1.A_1.B_1.C__1.C_1.D_1.G | train | 1kzp | X-RAY DIFFRACTION | 2.1 | true | MASSSSFTYYCPPSSSPVWSEPLYSLRPEHARERLQDDSVETVTSIEQAKVEEKIQEVFSSYKFNHLVPRLVLQREKHFHYLKRGLRQLTDAYECLDASRPWLCYWILHSLELLDEPIPQIVATDVCQFLELCQSPDGGFGGGPGQYPHLAPTYAAVNALCIIGTEEAYNVINREKLLQYLYSLKQPDGSFLMHVGGEVDVRSAYCAASVASLTNIITPDLFEGTAEWIARCQNWEGGIGGVPGMEAHGGYTFCGLAALVILKKERSLNLKSLLQWVTSRQMRFEGGFQGRCNKLVDGCYSFWQAGLLPLLHRALHAQGD... | B | 1.B | C/C=C(\C)CC/C=C(\C)CCC=C(C)C | FAR | 1.G | true | true | 206.203445 | false | 3 | 3 |
1kzp__1__1.A_1.B_1.C__1.C_1.D_1.G | train | 1kzp | X-RAY DIFFRACTION | 2.1 | true | KKKSKTKCVIM | C | 1.C | C/C=C(\C)CC/C=C(\C)CCC=C(C)C | FAR | 1.G | true | true | 206.203445 | false | 3 | 3 |
1kzk__1__1.A_1.B__1.C | train | 1kzk | X-RAY DIFFRACTION | 1.09 | true | PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPVEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | A | 1.A | Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)CSC1(C)C | JE2 | 1.C | true | false | 575.245422 | false | 2 | 1 |
1kz8__1__2.B__2.I | train | 1kz8 | X-RAY DIFFRACTION | 2 | true | TDQAAFDTNIVTLTRFVMEQGRKARGTGEMTQLLNSLCTAVKAISTAVRKAGIAHLYGIAGSTNVTGDQVKKLDVLSNDLVINVLKSSFATCVLVTEEDKNAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSIGTIFGIYRKNSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMVNGVNCFMLDPAIGEFILVDRNVKIKKKGSIYSINEGYAKEFDPAITEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFMYPANKKSPKGKLRLLYECNPMAYVMEKAGGLATTGKEAVLDIVPTDIHQRAPIILGS... | B | 2.B | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | AMP | 2.I | true | false | 347.06308 | true | 1 | 1 |
1kzl__1__1.A__1.B_1.D | train | 1kzl | X-RAY DIFFRACTION | 2.1 | true | MFTGLVEAIGVVKDVQGTIDNGFAMKIEAPQILDDCHTGDSIAVNGTCLTVTDFDRYHFTVGIAPESLRLTNLGQCKAGDPVNLERAVLSSTRMGGHFVQGHVDTVAEIVEKKQDGEAIDFTFRPRDPFVLKYIVYKGYIALDGTSLTITHVDDSTFSIMMISYTQSKVIMAKKNVGDLVNVEVDQIGKYTEKLVEAHIADWIKKTQA | A | 1.A | [Hg+2] | HG | 1.B | false | false | 201.969543 | false | 1 | 2 |
1kzl__1__1.A__1.B_1.D | train | 1kzl | X-RAY DIFFRACTION | 2.1 | true | MFTGLVEAIGVVKDVQGTIDNGFAMKIEAPQILDDCHTGDSIAVNGTCLTVTDFDRYHFTVGIAPESLRLTNLGQCKAGDPVNLERAVLSSTRMGGHFVQGHVDTVAEIVEKKQDGEAIDFTFRPRDPFVLKYIVYKGYIALDGTSLTITHVDDSTFSIMMISYTQSKVIMAKKNVGDLVNVEVDQIGKYTEKLVEAHIADWIKKTQA | A | 1.A | O=C(O)CCc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O | CRM | 1.D | true | false | 386.107391 | false | 1 | 2 |
1l0c__1__1.A__1.B | train | 1l0c | X-RAY DIFFRACTION | 2.3 | true | MSTPSVHCLKPSPLHLPSGIPGSPGRQRRHTLPANEFRCLTPEDAAGVFEIEREAFISVSGNCPLNLDEVQHFLTLCPELSLGWFVEGRLVAFIIGSLWDEERLTQESLALHRPRGHSAHLHALAVHRSFRQQGKGSVLLWRYLHHVGAQPAVRRAVLMCEDALVPFFQRFGFHPAGPCAIVVGSLTFTEMHCSLRGHAALRRNSDR | A | 1.A | CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCCc1c[nH]c2ccccc12 | COT | 1.B | true | false | 967.210144 | false | 1 | 1 |
1l0l__1__1.C__1.M | train | 1l0l | X-RAY DIFFRACTION | 2.35 | true | MTNIRKSHPLMKIVNNAFIDLPAPSNISSWWNFGSLLGICLILQILTGLFLAMHYTSDTTTAFSSVTHICRDVNYGWIIRYMHANGASMFFICLYMHVGRGLYYGSYTFLETWNIGVILLLTVMATAFMGYVLPWGQMSFWGATVITNLLSAIPYIGTNLVEWIWGGFSVDKATLTRFFAFHFILPFIIMAIAMVHLLFLHETGSNNPTGISSDVDKIPFHPYYTIKDILGALLLILALMLLVLFAPDLLGDPDNYTPANPLNTPPHIKPEWYFLFAYAILRSIPNKLGGVLALAFSILILALIPLLHTSKQRSMMFRPL... | C | 1.C | C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4 | HEM | 1.M | true | false | 616.177307 | false | 1 | 1 |
1l0l__1__1.C__1.L | train | 1l0l | X-RAY DIFFRACTION | 2.35 | true | MTNIRKSHPLMKIVNNAFIDLPAPSNISSWWNFGSLLGICLILQILTGLFLAMHYTSDTTTAFSSVTHICRDVNYGWIIRYMHANGASMFFICLYMHVGRGLYYGSYTFLETWNIGVILLLTVMATAFMGYVLPWGQMSFWGATVITNLLSAIPYIGTNLVEWIWGGFSVDKATLTRFFAFHFILPFIIMAIAMVHLLFLHETGSNNPTGISSDVDKIPFHPYYTIKDILGALLLILALMLLVLFAPDLLGDPDNYTPANPLNTPPHIKPEWYFLFAYAILRSIPNKLGGVLALAFSILILALIPLLHTSKQRSMMFRPL... | C | 1.C | C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4 | HEM | 1.L | true | false | 616.177307 | false | 1 | 1 |
1kyz__2__2.B__2.G | train | 1kyz | X-RAY DIFFRACTION | 2.2 | true | MGSTGETQITPTHISDEEANLFAMQLASASVLPMILKSALELDLLEIIAKAGPGAQISPIEIASQLPTTNPDAPVMLDRMLRLLACYIILTCSVRTQQDGKVQRLYGLATVAKYLVKNEDGVSISALNLMNQDKVLMESWYHLKDAVLDGGIPFNKAYGMTAFEYHGTDPRFNKVFNKGMSDHSTITMKKILETYTGFEGLKSLVDVGGGTGAVINTIVSKYPTIKGINFDLPHVIEDAPSYPGVEHVGGDMFVSIPKADAVFMKWICHDWSDEHCLKFLKNCYEALPDNGKVIVAECILPVAPDSSLATKGVVHIDVIM... | B | 2.B | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O | SAH | 2.G | true | false | 384.121582 | false | 1 | 1 |
1kzo__1__1.A_1.B_1.C__1.C_1.E_1.G | train | 1kzo | X-RAY DIFFRACTION | 2.2 | true | MAATEGVGESAPGGEPGQPEQPPPPPPPPPAQQPQEEEMAAEAGEAAASPMDDGFLSLDSPTYVLYRDRAEWADIDPVPQNDGPSPVVQIIYSEKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLRSLQKDLQEEMNYIIAIIEEQPKNYQVWHHRRVLVEWLKDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFRLWDNELQYVDQLLKEDVRNNSVWNQRHFVISNTTGYSDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSRYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | A | 1.A | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCSC)C(=O)O | THR-LYS-CYS-VAL-ILE-MET | 1.C | true | false | 693.355347 | false | 3 | 3 |
1kzo__1__1.A_1.B_1.C__1.C_1.E_1.G | train | 1kzo | X-RAY DIFFRACTION | 2.2 | true | MASSSSFTYYCPPSSSPVWSEPLYSLRPEHARERLQDDSVETVTSIEQAKVEEKIQEVFSSYKFNHLVPRLVLQREKHFHYLKRGLRQLTDAYECLDASRPWLCYWILHSLELLDEPIPQIVATDVCQFLELCQSPDGGFGGGPGQYPHLAPTYAAVNALCIIGTEEAYNVINREKLLQYLYSLKQPDGSFLMHVGGEVDVRSAYCAASVASLTNIITPDLFEGTAEWIARCQNWEGGIGGVPGMEAHGGYTFCGLAALVILKKERSLNLKSLLQWVTSRQMRFEGGFQGRCNKLVDGCYSFWQAGLLPLLHRALHAQGD... | B | 1.B | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCSC)C(=O)O | THR-LYS-CYS-VAL-ILE-MET | 1.C | true | false | 693.355347 | false | 3 | 3 |
1kzo__1__1.A_1.B_1.C__1.C_1.E_1.G | train | 1kzo | X-RAY DIFFRACTION | 2.2 | true | MAATEGVGESAPGGEPGQPEQPPPPPPPPPAQQPQEEEMAAEAGEAAASPMDDGFLSLDSPTYVLYRDRAEWADIDPVPQNDGPSPVVQIIYSEKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLRSLQKDLQEEMNYIIAIIEEQPKNYQVWHHRRVLVEWLKDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFRLWDNELQYVDQLLKEDVRNNSVWNQRHFVISNTTGYSDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSRYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | A | 1.A | CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[P@@](=O)(O)OP(=O)(O)O | FPP | 1.E | true | false | 382.131012 | false | 3 | 3 |
1kzo__1__1.A_1.B_1.C__1.C_1.E_1.G | train | 1kzo | X-RAY DIFFRACTION | 2.2 | true | MASSSSFTYYCPPSSSPVWSEPLYSLRPEHARERLQDDSVETVTSIEQAKVEEKIQEVFSSYKFNHLVPRLVLQREKHFHYLKRGLRQLTDAYECLDASRPWLCYWILHSLELLDEPIPQIVATDVCQFLELCQSPDGGFGGGPGQYPHLAPTYAAVNALCIIGTEEAYNVINREKLLQYLYSLKQPDGSFLMHVGGEVDVRSAYCAASVASLTNIITPDLFEGTAEWIARCQNWEGGIGGVPGMEAHGGYTFCGLAALVILKKERSLNLKSLLQWVTSRQMRFEGGFQGRCNKLVDGCYSFWQAGLLPLLHRALHAQGD... | B | 1.B | CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[P@@](=O)(O)OP(=O)(O)O | FPP | 1.E | true | false | 382.131012 | false | 3 | 3 |
1kzo__1__1.A_1.B_1.C__1.C_1.E_1.G | train | 1kzo | X-RAY DIFFRACTION | 2.2 | true | KKKSKTKCVIM | C | 1.C | CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[P@@](=O)(O)OP(=O)(O)O | FPP | 1.E | true | false | 382.131012 | false | 3 | 3 |
1kzo__1__1.A_1.B_1.C__1.C_1.E_1.G | train | 1kzo | X-RAY DIFFRACTION | 2.2 | true | MASSSSFTYYCPPSSSPVWSEPLYSLRPEHARERLQDDSVETVTSIEQAKVEEKIQEVFSSYKFNHLVPRLVLQREKHFHYLKRGLRQLTDAYECLDASRPWLCYWILHSLELLDEPIPQIVATDVCQFLELCQSPDGGFGGGPGQYPHLAPTYAAVNALCIIGTEEAYNVINREKLLQYLYSLKQPDGSFLMHVGGEVDVRSAYCAASVASLTNIITPDLFEGTAEWIARCQNWEGGIGGVPGMEAHGGYTFCGLAALVILKKERSLNLKSLLQWVTSRQMRFEGGFQGRCNKLVDGCYSFWQAGLLPLLHRALHAQGD... | B | 1.B | C/C=C(\C)CC/C=C(\C)CCC=C(C)C | FAR | 1.G | true | true | 206.203445 | false | 3 | 3 |
1kzo__1__1.A_1.B_1.C__1.C_1.E_1.G | train | 1kzo | X-RAY DIFFRACTION | 2.2 | true | KKKSKTKCVIM | C | 1.C | C/C=C(\C)CC/C=C(\C)CCC=C(C)C | FAR | 1.G | true | true | 206.203445 | false | 3 | 3 |
1l0g__1__1.A__1.C_1.E | train | 1l0g | X-RAY DIFFRACTION | 1.5 | true | APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGGVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFG... | A | 1.A | OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O | GLC-FRU | 1.C | true | false | 342.116211 | false | 1 | 2 |
1l0l__1__1.D__1.O | train | 1l0l | X-RAY DIFFRACTION | 2.35 | true | SDLELHPPSYPWSHRGLLSSLDHTSIRRGFQVYKQVCSSCHSMDYVAYRHLVGVCYTEDEAKALAEEVEVQDGPNEDGEMFMRPGKLSDYFPKPYPNPEAARAANNGALPPDLSYIVRARHGGEDYVFSLLTGYCEPPTGVSLREGLYFNPYFPGQAIGMAPPIYNEVLEFDDGTPATMSQVAKDVCTFLRWAAEPEHDHRKRMGLKMLLMMGLLLPLVYAMKRHKWSVLKSRKLAYRPPK | D | 1.D | C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4 | HEM | 1.O | true | true | 616.177307 | false | 1 | 1 |
1l0l__2__1.C_2.C__2.M | train | 1l0l | X-RAY DIFFRACTION | 2.35 | true | MTNIRKSHPLMKIVNNAFIDLPAPSNISSWWNFGSLLGICLILQILTGLFLAMHYTSDTTTAFSSVTHICRDVNYGWIIRYMHANGASMFFICLYMHVGRGLYYGSYTFLETWNIGVILLLTVMATAFMGYVLPWGQMSFWGATVITNLLSAIPYIGTNLVEWIWGGFSVDKATLTRFFAFHFILPFIIMAIAMVHLLFLHETGSNNPTGISSDVDKIPFHPYYTIKDILGALLLILALMLLVLFAPDLLGDPDNYTPANPLNTPPHIKPEWYFLFAYAILRSIPNKLGGVLALAFSILILALIPLLHTSKQRSMMFRPL... | C | 1.C | C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4 | HEM | 2.M | true | false | 616.177307 | false | 2 | 1 |
1l0l__1__1.C__1.N | train | 1l0l | X-RAY DIFFRACTION | 2.35 | true | MTNIRKSHPLMKIVNNAFIDLPAPSNISSWWNFGSLLGICLILQILTGLFLAMHYTSDTTTAFSSVTHICRDVNYGWIIRYMHANGASMFFICLYMHVGRGLYYGSYTFLETWNIGVILLLTVMATAFMGYVLPWGQMSFWGATVITNLLSAIPYIGTNLVEWIWGGFSVDKATLTRFFAFHFILPFIIMAIAMVHLLFLHETGSNNPTGISSDVDKIPFHPYYTIKDILGALLLILALMLLVLFAPDLLGDPDNYTPANPLNTPPHIKPEWYFLFAYAILRSIPNKLGGVLALAFSILILALIPLLHTSKQRSMMFRPL... | C | 1.C | C[C@@]1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccccc2)C1=O | FMX | 1.N | true | false | 374.126648 | false | 1 | 1 |
1l0l__2__1.D__1.O | train | 1l0l | X-RAY DIFFRACTION | 2.35 | true | SDLELHPPSYPWSHRGLLSSLDHTSIRRGFQVYKQVCSSCHSMDYVAYRHLVGVCYTEDEAKALAEEVEVQDGPNEDGEMFMRPGKLSDYFPKPYPNPEAARAANNGALPPDLSYIVRARHGGEDYVFSLLTGYCEPPTGVSLREGLYFNPYFPGQAIGMAPPIYNEVLEFDDGTPATMSQVAKDVCTFLRWAAEPEHDHRKRMGLKMLLMMGLLLPLVYAMKRHKWSVLKSRKLAYRPPK | D | 1.D | C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4 | HEM | 1.O | true | true | 616.177307 | false | 1 | 1 |
1l0l__2__2.D__2.O | train | 1l0l | X-RAY DIFFRACTION | 2.35 | true | SDLELHPPSYPWSHRGLLSSLDHTSIRRGFQVYKQVCSSCHSMDYVAYRHLVGVCYTEDEAKALAEEVEVQDGPNEDGEMFMRPGKLSDYFPKPYPNPEAARAANNGALPPDLSYIVRARHGGEDYVFSLLTGYCEPPTGVSLREGLYFNPYFPGQAIGMAPPIYNEVLEFDDGTPATMSQVAKDVCTFLRWAAEPEHDHRKRMGLKMLLMMGLLLPLVYAMKRHKWSVLKSRKLAYRPPK | D | 2.D | C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4 | HEM | 2.O | true | true | 616.177307 | false | 1 | 1 |
1l0l__2__1.C__1.L | train | 1l0l | X-RAY DIFFRACTION | 2.35 | true | MTNIRKSHPLMKIVNNAFIDLPAPSNISSWWNFGSLLGICLILQILTGLFLAMHYTSDTTTAFSSVTHICRDVNYGWIIRYMHANGASMFFICLYMHVGRGLYYGSYTFLETWNIGVILLLTVMATAFMGYVLPWGQMSFWGATVITNLLSAIPYIGTNLVEWIWGGFSVDKATLTRFFAFHFILPFIIMAIAMVHLLFLHETGSNNPTGISSDVDKIPFHPYYTIKDILGALLLILALMLLVLFAPDLLGDPDNYTPANPLNTPPHIKPEWYFLFAYAILRSIPNKLGGVLALAFSILILALIPLLHTSKQRSMMFRPL... | C | 1.C | C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4 | HEM | 1.L | true | false | 616.177307 | false | 1 | 1 |
1l0n__1__1.D__1.N | train | 1l0n | X-RAY DIFFRACTION | 2.6 | true | SDLELHPPSYPWSHRGLLSSLDHTSIRRGFQVYKQVCSSCHSMDYVAYRHLVGVCYTEDEAKALAEEVEVQDGPNEDGEMFMRPGKLSDYFPKPYPNPEAARAANNGALPPDLSYIVRARHGGEDYVFSLLTGYCEPPTGVSLREGLYFNPYFPGQAIGMAPPIYNEVLEFDDGTPATMSQVAKDVCTFLRWAAEPEHDHRKRMGLKMLLMMGLLLPLVYAMKRHKWSVLKSRKLAYRPPK | D | 1.D | C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4 | HEM | 1.N | true | false | 616.177307 | false | 1 | 1 |
1l0n__1__1.C__1.L | train | 1l0n | X-RAY DIFFRACTION | 2.6 | true | MTNIRKSHPLMKIVNNAFIDLPAPSNISSWWNFGSLLGICLILQILTGLFLAMHYTSDTTTAFSSVTHICRDVNYGWIIRYMHANGASMFFICLYMHVGRGLYYGSYTFLETWNIGVILLLTVMATAFMGYVLPWGQMSFWGATVITNLLSAIPYIGTNLVEWIWGGFSVDKATLTRFFAFHFILPFIIMAIAMVHLLFLHETGSNNPTGISSDVDKIPFHPYYTIKDILGALLLILALMLLVLFAPDLLGDPDNYTPANPLNTPPHIKPEWYFLFAYAILRSIPNKLGGVLALAFSILILALIPLLHTSKQRSMMFRPL... | C | 1.C | C=CC1=C(C)C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe]35<-N6=C(C=c7c(C=C)c(C)c(n73)=CC1=N->52)C(C)=C(CCC(=O)O)C6=C4 | HEM | 1.L | true | false | 616.177307 | false | 1 | 1 |
1l0l__2__1.E_2.C__2.N | train | 1l0l | X-RAY DIFFRACTION | 2.35 | true | SHTDIKVPDFSDYRRPEVLDSTKSSKESSEARKGFSYLVTATTTVGVAYAAKNVVSQFVSSMSASADVLAMSKIEIKLSDIPEGKNMAFKWRGKPLFVRHRTKKEIDQEAAVEVSQLRDPQHDLERVKKPEWVILIGVCTHLGCVPIANAGDFGGYYCPCHGSHYDASGRIRKGPAPLNLEVPSYEFTSDDMVIVG | E | 1.E | C[C@@]1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccccc2)C1=O | FMX | 2.N | true | false | 374.126648 | false | 2 | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.