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
1g9n__1__1.A__1.L
train
1g9n
X-RAY DIFFRACTION
2.9
true
GARSEVKLENVTENFNMWKNNMVEQMHEDIISLWDQSLKPCVKLTPLCVGAGSCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNDKKFNGTGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEEIVIRSENFTNNAKTIIVQLNESVVINCTGAGHCNLSKTQWENTLEQIAIKLKEQFGNNKTIIFNPSSGGDPEIVTHSFNCGGEFFYCNSTQLFTWNDTRKLNNTGRNITLPCRIKQIINMWQEVGKAMYAPPIRGQIRCSSNITGLLLTRDGGKDTNGTEIFRPGGGDMRDNWRSELYKYKVVKIE
A
1.A
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
NAG
1.L
true
true
221.089935
false
1
1
1g9t__1__2.A__2.C
train
1g9t
X-RAY DIFFRACTION
2.8
true
MVRDMKHTVEVMIPEAEIKARIAELGRQITERYKDSGSDMVLVGLLRGSFMFMADLCREVQVSHEVDFMTASSYGSGMSTTRDLKILKDLDEDIRGKDVLIVEDIIDSGNTLSKVREILSLREPKSLAICTLLDKPSRREVNVPVEFIGFSIPDEFVVGYGIDYAQRYRHLPYIGKVILLDE
A
2.A
Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
5GP
2.C
true
false
363.058014
true
1
1
1ga9__2__1.B__1.G
train
1ga9
X-RAY DIFFRACTION
2.1
true
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ
B
1.B
O=S(=O)(Nc1cccc(B(O)O)c1)c1cc(S(=O)(=O)c2ccccc2)cs1
ETP
1.G
true
true
423.007629
false
1
1
1g9n__1__1.A__1.N
train
1g9n
X-RAY DIFFRACTION
2.9
true
GARSEVKLENVTENFNMWKNNMVEQMHEDIISLWDQSLKPCVKLTPLCVGAGSCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNDKKFNGTGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEEIVIRSENFTNNAKTIIVQLNESVVINCTGAGHCNLSKTQWENTLEQIAIKLKEQFGNNKTIIFNPSSGGDPEIVTHSFNCGGEFFYCNSTQLFTWNDTRKLNNTGRNITLPCRIKQIINMWQEVGKAMYAPPIRGQIRCSSNITGLLLTRDGGKDTNGTEIFRPGGGDMRDNWRSELYKYKVVKIE
A
1.A
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
NAG
1.N
true
true
221.089935
false
1
1
1g9s__1__1.A__1.C
train
1g9s
X-RAY DIFFRACTION
2.8
true
MVRDMKHTVEVMIPEAEIKARIAELGRQITERYKDSGSDMVLVGLLRGSFMFMADLCREVQVSHEVDFMTASSYGSGMSTTRDLKILKDLDEDIRGKDVLIVEDIIDSGNTLSKVREILSLREPKSLAICTLLDKPSRREVNVPVEFIGFSIPDEFVVGYGIDYAQRYRHLPYIGKVILLDE
A
1.A
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
IMP
1.C
true
false
348.047089
false
1
1
1gad__1__1.B_2.B__1.D
train
1gad
X-RAY DIFFRACTION
1.8
true
TIKVGINGFGRIGRIVFRAAQKRSDIEIVAINDLLDADYMAYMLKYDSTHGRFDGTVEVKDGHLIVNGKKIRVTAERDPANLKWDEVGVDVVAEATGLFLTDETARKHITAGAKKVVMTGPSKDNTPMFVKGANFDKYAGQDIVSNASCTTNCLAPLAKVINDNFGIIEGLMTTVHATTATQKTVDGPSHKDWRGGRGASQNIIPSSTGAAKAVGKVLPELNGKLTGMAFRVPTPNVSVVDLTVRLEKAATYEQIKAAVKAAAEGEMKGVLGYTEDDVVSTDFNGEVCTSVFDAKAGIALNDNFVKLVSWYDNETGYSNKVLDLIAHISK
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.D
true
false
663.109131
false
2
1
1g9t__1__1.A__1.C
train
1g9t
X-RAY DIFFRACTION
2.8
true
MVRDMKHTVEVMIPEAEIKARIAELGRQITERYKDSGSDMVLVGLLRGSFMFMADLCREVQVSHEVDFMTASSYGSGMSTTRDLKILKDLDEDIRGKDVLIVEDIIDSGNTLSKVREILSLREPKSLAICTLLDKPSRREVNVPVEFIGFSIPDEFVVGYGIDYAQRYRHLPYIGKVILLDE
A
1.A
Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
5GP
1.C
true
false
363.058014
true
1
1
1g9v__1__1.B__1.H
train
1g9v
X-RAY DIFFRACTION
1.85
true
VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH
B
1.B
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.H
true
false
616.177307
true
1
1
1gae__1__1.A_2.A__2.C
train
1gae
X-RAY DIFFRACTION
2.17
true
TIKVGINGFGRIGRIVFRAAQKRSDIEIVAINDLLDADYMAYMLKYDSTHGRFDGTVEVKDGHLIVNGKKIRVTAERDPANLKWDEVGVDVVAEATGLFLTDETARKHITAGAKKVVMTGPSKDNTPMFVKGANFDKYAGQDIVSNASCTTNCLAPLAKVINDNFGIIEGLMTTVHATTATQKTVDGPSHKDWRGGRGASQNIIPSSTGAAKAVGKVLPELNGKLTGMAFRVPTPNVSVVDLTVRLEKAATYEQIKAAVKAAAEGEMKGVLGYTEDDVVSTDFNGEVCTSVFDAKAGIALNDNFVKLVSWYDTETGYSNKVLDLIAHISK
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
2.C
true
false
663.109131
false
2
1
1g9v__1__1.A_1.C_1.D__1.J
train
1g9v
X-RAY DIFFRACTION
1.85
true
VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR
A
1.A
Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1
RQ3
1.J
true
false
341.16272
true
3
1
1g9v__1__1.A_1.C_1.D__1.J
train
1g9v
X-RAY DIFFRACTION
1.85
true
VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH
D
1.D
Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1
RQ3
1.J
true
false
341.16272
true
3
1
1ga0__1__1.A__1.C
train
1ga0
X-RAY DIFFRACTION
1.6
true
TPVSEKQLAEVVANTVTPLMKAQSVPGMAVAVIYQGKPHYYTFGKADIAANKPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDPVTRYWPQLTGKQWQGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYANASIGLFGALAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWGYRDGKAVRAVRVSPGMLDAQAYGVKTNVQDMANWVMANMAPENVADASLKQGIALAQSRYWRIGSMYQGLGWEMLNWPVEANTVVEGSDSKVALAPLPVAEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLANTSYPNPARVEAAYHILEALQ
A
1.A
NC(=O)C=C/C(C[SH](=O)=O)=C(/Nc1c(C=O)cc2ccccn12)C(=O)O
DVR
1.C
true
true
377.068146
false
1
1
1g9v__1__1.B_1.C__1.I
train
1g9v
X-RAY DIFFRACTION
1.85
true
VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH
B
1.B
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.I
true
false
616.177307
true
2
1
1g9v__1__1.B_1.C__1.I
train
1g9v
X-RAY DIFFRACTION
1.85
true
VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR
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.I
true
false
616.177307
true
2
1
1gae__1__1.A_2.A__1.C
train
1gae
X-RAY DIFFRACTION
2.17
true
TIKVGINGFGRIGRIVFRAAQKRSDIEIVAINDLLDADYMAYMLKYDSTHGRFDGTVEVKDGHLIVNGKKIRVTAERDPANLKWDEVGVDVVAEATGLFLTDETARKHITAGAKKVVMTGPSKDNTPMFVKGANFDKYAGQDIVSNASCTTNCLAPLAKVINDNFGIIEGLMTTVHATTATQKTVDGPSHKDWRGGRGASQNIIPSSTGAAKAVGKVLPELNGKLTGMAFRVPTPNVSVVDLTVRLEKAATYEQIKAAVKAAAEGEMKGVLGYTEDDVVSTDFNGEVCTSVFDAKAGIALNDNFVKLVSWYDTETGYSNKVLDLIAHISK
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.C
true
false
663.109131
false
2
1
1g9v__1__1.A_1.D__1.E
train
1g9v
X-RAY DIFFRACTION
1.85
true
VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR
A
1.A
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.E
true
false
616.177307
true
2
1
1g9v__1__1.A_1.D__1.E
train
1g9v
X-RAY DIFFRACTION
1.85
true
VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH
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.E
true
false
616.177307
true
2
1
1gad__1__1.A_2.A__2.C
train
1gad
X-RAY DIFFRACTION
1.8
true
TIKVGINGFGRIGRIVFRAAQKRSDIEIVAINDLLDADYMAYMLKYDSTHGRFDGTVEVKDGHLIVNGKKIRVTAERDPANLKWDEVGVDVVAEATGLFLTDETARKHITAGAKKVVMTGPSKDNTPMFVKGANFDKYAGQDIVSNASCTTNCLAPLAKVINDNFGIIEGLMTTVHATTATQKTVDGPSHKDWRGGRGASQNIIPSSTGAAKAVGKVLPELNGKLTGMAFRVPTPNVSVVDLTVRLEKAATYEQIKAAVKAAAEGEMKGVLGYTEDDVVSTDFNGEVCTSVFDAKAGIALNDNFVKLVSWYDNETGYSNKVLDLIAHISK
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
2.C
true
false
663.109131
false
2
1
1g9x__1__1.A__1.D_1.F
train
1g9x
X-RAY DIFFRACTION
2.6
true
MRDTMEILRTENIVKYFGEFKALDGVSISVCKGDVTLIIGPNGSGKSTLINVITGFLKADEGRVYFENKDITNKEPAELYHYGIVRTFQTPQPLKEMTVLENLLIGEINPGESPLNSLFYKKWIPKEEEMVEKAFKILEFLKLSHLYDRKAGELSGGQMKLVEIGRALMTNPKMIVMDEPIAGVAPGLAHDIFNHVLELKAKGITFLIIEHRLDIVLNYIDHLYVMFNGQIIAEGRGEEEIKNVLSDPKVVEIYIGE
A
1.A
[Mg+2]
MG
1.D
false
false
23.983944
false
1
2
1g9x__1__1.A__1.D_1.F
train
1g9x
X-RAY DIFFRACTION
2.6
true
MRDTMEILRTENIVKYFGEFKALDGVSISVCKGDVTLIIGPNGSGKSTLINVITGFLKADEGRVYFENKDITNKEPAELYHYGIVRTFQTPQPLKEMTVLENLLIGEINPGESPLNSLFYKKWIPKEEEMVEKAFKILEFLKLSHLYDRKAGELSGGQMKLVEIGRALMTNPKMIVMDEPIAGVAPGLAHDIFNHVLELKAKGITFLIIEHRLDIVLNYIDHLYVMFNGQIIAEGRGEEEIKNVLSDPKVVEIYIGE
A
1.A
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
ADP
1.F
true
false
427.029419
false
1
2
1g9x__3__1.C__1.J_1.L
train
1g9x
X-RAY DIFFRACTION
2.6
true
MRDTMEILRTENIVKYFGEFKALDGVSISVCKGDVTLIIGPNGSGKSTLINVITGFLKADEGRVYFENKDITNKEPAELYHYGIVRTFQTPQPLKEMTVLENLLIGEINPGESPLNSLFYKKWIPKEEEMVEKAFKILEFLKLSHLYDRKAGELSGGQMKLVEIGRALMTNPKMIVMDEPIAGVAPGLAHDIFNHVLELKAKGITFLIIEHRLDIVLNYIDHLYVMFNGQIIAEGRGEEEIKNVLSDPKVVEIYIGE
C
1.C
[Mg+2]
MG
1.J
false
false
23.983944
false
1
2
1g9x__3__1.C__1.J_1.L
train
1g9x
X-RAY DIFFRACTION
2.6
true
MRDTMEILRTENIVKYFGEFKALDGVSISVCKGDVTLIIGPNGSGKSTLINVITGFLKADEGRVYFENKDITNKEPAELYHYGIVRTFQTPQPLKEMTVLENLLIGEINPGESPLNSLFYKKWIPKEEEMVEKAFKILEFLKLSHLYDRKAGELSGGQMKLVEIGRALMTNPKMIVMDEPIAGVAPGLAHDIFNHVLELKAKGITFLIIEHRLDIVLNYIDHLYVMFNGQIIAEGRGEEEIKNVLSDPKVVEIYIGE
C
1.C
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
ADP
1.L
true
false
427.029419
false
1
2
1gae__1__1.B_2.B__1.D
train
1gae
X-RAY DIFFRACTION
2.17
true
TIKVGINGFGRIGRIVFRAAQKRSDIEIVAINDLLDADYMAYMLKYDSTHGRFDGTVEVKDGHLIVNGKKIRVTAERDPANLKWDEVGVDVVAEATGLFLTDETARKHITAGAKKVVMTGPSKDNTPMFVKGANFDKYAGQDIVSNASCTTNCLAPLAKVINDNFGIIEGLMTTVHATTATQKTVDGPSHKDWRGGRGASQNIIPSSTGAAKAVGKVLPELNGKLTGMAFRVPTPNVSVVDLTVRLEKAATYEQIKAAVKAAAEGEMKGVLGYTEDDVVSTDFNGEVCTSVFDAKAGIALNDNFVKLVSWYDTETGYSNKVLDLIAHISK
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.D
true
false
663.109131
false
2
1
1g9m__1__1.A__1.O
train
1g9m
X-RAY DIFFRACTION
2.2
true
GARSEVVLVNVTENFNMWKNDMVEQMHEDIISLWDQSLKPCVKLTPLCVGAGSCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGTGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEEVVIRSVNFTDNAKTIIVQLNTSVEINCTGAGHCNISRAKWNNTLKQIASKLREQFGNNKTIIFKQSSGGDPEIVTHSFNCGGEFFYCNSTQLFNSTWFNSTWSTEGSNNTEGSDTITLPCRIKQIINMWQKVGKAMYAPPISGQIRCSSNITGLLLTRDGGNSNNESEIFRPGGGDMRDNWRSELYKYKVVKIE
A
1.A
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
NAG
1.O
true
true
221.089935
false
1
1
1g9v__1__1.D__1.L
train
1g9v
X-RAY DIFFRACTION
1.85
true
VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH
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.L
true
false
616.177307
false
1
1
1gaf__1__1.A_1.B__1.C
train
1gaf
X-RAY DIFFRACTION
1.95
true
DIQMTQSPSSLSASLGERVSLTCRASQEINGYLGWLQQKPDGTIKRLIYAASTLHSGVPKRFSGSRSGSDYSLTISSLESEDFADYYCLQYASYPRTFGGGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC
A
1.A
O=C(O)CCCC[P@@](=O)([O-])Oc1ccc([N+](=O)[O-])cc1
NPE
1.C
true
false
302.043518
false
2
1
1gaf__1__1.A_1.B__1.C
train
1gaf
X-RAY DIFFRACTION
1.95
true
QVQLQQSGAELVKPGASVKLSCTASGFNIKDTYMHWVKQRPKQGLEWIGRIDPANVDTKYDPKFQDKATITADTSSKTTYLQLSSLTSEDTAVYYCASYYGIYWGQGTTLTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSC
B
1.B
O=C(O)CCCC[P@@](=O)([O-])Oc1ccc([N+](=O)[O-])cc1
NPE
1.C
true
false
302.043518
false
2
1
1gad__1__1.A_2.A__1.C
train
1gad
X-RAY DIFFRACTION
1.8
true
TIKVGINGFGRIGRIVFRAAQKRSDIEIVAINDLLDADYMAYMLKYDSTHGRFDGTVEVKDGHLIVNGKKIRVTAERDPANLKWDEVGVDVVAEATGLFLTDETARKHITAGAKKVVMTGPSKDNTPMFVKGANFDKYAGQDIVSNASCTTNCLAPLAKVINDNFGIIEGLMTTVHATTATQKTVDGPSHKDWRGGRGASQNIIPSSTGAAKAVGKVLPELNGKLTGMAFRVPTPNVSVVDLTVRLEKAATYEQIKAAVKAAAEGEMKGVLGYTEDDVVSTDFNGEVCTSVFDAKAGIALNDNFVKLVSWYDNETGYSNKVLDLIAHISK
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.C
true
false
663.109131
false
2
1
1gag__1__1.A_1.B__1.B_1.C_1.D_1.E
train
1gag
X-RAY DIFFRACTION
2.7
true
VFPSSVFVPDEWEVSREKITLLRELGQGSFGMVYEGNARDIIKGEAETRVAVKTVNESASLRERIEFLNEASVMKGFTCHHVVRLLGVVSKGQPTLVVMELMAHGDLKSYLRSLRPEAENNPGRPPPTLQEMIQMAAEIADGMAYLNAKKFVHRDLAARNCMVAHDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMAPESLKDGVFTTSSDMWSFGVVLWEITSLAEQPYQGLSNEQVLKFVMDGGYLDQPDNCPERVTDLMRMCWQFNPKMRPTFLEIVNLLKDDLHPSFPEVSFFHSEENK
A
1.A
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC=O)C(C)C
PRO-ALA-THR-GLY-ASP-PHE-MET-ASN-MET-SER-PRO-VAL-GLY
1.B
true
false
1,306.568604
false
2
4
1gag__1__1.A_1.B__1.B_1.C_1.D_1.E
train
1gag
X-RAY DIFFRACTION
2.7
true
VFPSSVFVPDEWEVSREKITLLRELGQGSFGMVYEGNARDIIKGEAETRVAVKTVNESASLRERIEFLNEASVMKGFTCHHVVRLLGVVSKGQPTLVVMELMAHGDLKSYLRSLRPEAENNPGRPPPTLQEMIQMAAEIADGMAYLNAKKFVHRDLAARNCMVAHDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMAPESLKDGVFTTSSDMWSFGVVLWEITSLAEQPYQGLSNEQVLKFVMDGGYLDQPDNCPERVTDLMRMCWQFNPKMRPTFLEIVNLLKDDLHPSFPEVSFFHSEENK
A
1.A
[Mg+2]
MG
1.C
false
false
23.983944
false
2
4
1gag__1__1.A_1.B__1.B_1.C_1.D_1.E
train
1gag
X-RAY DIFFRACTION
2.7
true
PATGDFMNMSPVG
B
1.B
[Mg+2]
MG
1.C
false
false
23.983944
false
2
4
1gag__1__1.A_1.B__1.B_1.C_1.D_1.E
train
1gag
X-RAY DIFFRACTION
2.7
true
VFPSSVFVPDEWEVSREKITLLRELGQGSFGMVYEGNARDIIKGEAETRVAVKTVNESASLRERIEFLNEASVMKGFTCHHVVRLLGVVSKGQPTLVVMELMAHGDLKSYLRSLRPEAENNPGRPPPTLQEMIQMAAEIADGMAYLNAKKFVHRDLAARNCMVAHDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMAPESLKDGVFTTSSDMWSFGVVLWEITSLAEQPYQGLSNEQVLKFVMDGGYLDQPDNCPERVTDLMRMCWQFNPKMRPTFLEIVNLLKDDLHPSFPEVSFFHSEENK
A
1.A
NC(=O)CS[P@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
112
1.E
true
true
579.994385
false
2
4
1gag__1__1.A_1.B__1.B_1.C_1.D_1.E
train
1gag
X-RAY DIFFRACTION
2.7
true
PATGDFMNMSPVG
B
1.B
NC(=O)CS[P@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
112
1.E
true
true
579.994385
false
2
4
1gag__2__1.A_1.B__1.B_1.C_1.D_1.E
train
1gag
X-RAY DIFFRACTION
2.7
true
VFPSSVFVPDEWEVSREKITLLRELGQGSFGMVYEGNARDIIKGEAETRVAVKTVNESASLRERIEFLNEASVMKGFTCHHVVRLLGVVSKGQPTLVVMELMAHGDLKSYLRSLRPEAENNPGRPPPTLQEMIQMAAEIADGMAYLNAKKFVHRDLAARNCMVAHDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMAPESLKDGVFTTSSDMWSFGVVLWEITSLAEQPYQGLSNEQVLKFVMDGGYLDQPDNCPERVTDLMRMCWQFNPKMRPTFLEIVNLLKDDLHPSFPEVSFFHSEENK
A
1.A
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC=O)C(C)C
PRO-ALA-THR-GLY-ASP-PHE-MET-ASN-MET-SER-PRO-VAL-GLY
1.B
true
false
1,306.568604
false
2
4
1gag__2__1.A_1.B__1.B_1.C_1.D_1.E
train
1gag
X-RAY DIFFRACTION
2.7
true
VFPSSVFVPDEWEVSREKITLLRELGQGSFGMVYEGNARDIIKGEAETRVAVKTVNESASLRERIEFLNEASVMKGFTCHHVVRLLGVVSKGQPTLVVMELMAHGDLKSYLRSLRPEAENNPGRPPPTLQEMIQMAAEIADGMAYLNAKKFVHRDLAARNCMVAHDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMAPESLKDGVFTTSSDMWSFGVVLWEITSLAEQPYQGLSNEQVLKFVMDGGYLDQPDNCPERVTDLMRMCWQFNPKMRPTFLEIVNLLKDDLHPSFPEVSFFHSEENK
A
1.A
[Mg+2]
MG
1.C
false
false
23.983944
false
2
4
1gag__2__1.A_1.B__1.B_1.C_1.D_1.E
train
1gag
X-RAY DIFFRACTION
2.7
true
PATGDFMNMSPVG
B
1.B
[Mg+2]
MG
1.C
false
false
23.983944
false
2
4
1gag__2__1.A_1.B__1.B_1.C_1.D_1.E
train
1gag
X-RAY DIFFRACTION
2.7
true
VFPSSVFVPDEWEVSREKITLLRELGQGSFGMVYEGNARDIIKGEAETRVAVKTVNESASLRERIEFLNEASVMKGFTCHHVVRLLGVVSKGQPTLVVMELMAHGDLKSYLRSLRPEAENNPGRPPPTLQEMIQMAAEIADGMAYLNAKKFVHRDLAARNCMVAHDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMAPESLKDGVFTTSSDMWSFGVVLWEITSLAEQPYQGLSNEQVLKFVMDGGYLDQPDNCPERVTDLMRMCWQFNPKMRPTFLEIVNLLKDDLHPSFPEVSFFHSEENK
A
1.A
NC(=O)CS[P@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
112
1.E
true
true
579.994385
false
2
4
1gag__2__1.A_1.B__1.B_1.C_1.D_1.E
train
1gag
X-RAY DIFFRACTION
2.7
true
PATGDFMNMSPVG
B
1.B
NC(=O)CS[P@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
112
1.E
true
true
579.994385
false
2
4
1gag__2__2.A_2.B__2.B_2.C_2.D_2.E
train
1gag
X-RAY DIFFRACTION
2.7
true
VFPSSVFVPDEWEVSREKITLLRELGQGSFGMVYEGNARDIIKGEAETRVAVKTVNESASLRERIEFLNEASVMKGFTCHHVVRLLGVVSKGQPTLVVMELMAHGDLKSYLRSLRPEAENNPGRPPPTLQEMIQMAAEIADGMAYLNAKKFVHRDLAARNCMVAHDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMAPESLKDGVFTTSSDMWSFGVVLWEITSLAEQPYQGLSNEQVLKFVMDGGYLDQPDNCPERVTDLMRMCWQFNPKMRPTFLEIVNLLKDDLHPSFPEVSFFHSEENK
A
2.A
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC=O)C(C)C
PRO-ALA-THR-GLY-ASP-PHE-MET-ASN-MET-SER-PRO-VAL-GLY
2.B
true
false
1,306.568604
false
2
4
1gag__2__2.A_2.B__2.B_2.C_2.D_2.E
train
1gag
X-RAY DIFFRACTION
2.7
true
VFPSSVFVPDEWEVSREKITLLRELGQGSFGMVYEGNARDIIKGEAETRVAVKTVNESASLRERIEFLNEASVMKGFTCHHVVRLLGVVSKGQPTLVVMELMAHGDLKSYLRSLRPEAENNPGRPPPTLQEMIQMAAEIADGMAYLNAKKFVHRDLAARNCMVAHDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMAPESLKDGVFTTSSDMWSFGVVLWEITSLAEQPYQGLSNEQVLKFVMDGGYLDQPDNCPERVTDLMRMCWQFNPKMRPTFLEIVNLLKDDLHPSFPEVSFFHSEENK
A
2.A
[Mg+2]
MG
2.C
false
false
23.983944
false
2
4
1gag__2__2.A_2.B__2.B_2.C_2.D_2.E
train
1gag
X-RAY DIFFRACTION
2.7
true
PATGDFMNMSPVG
B
2.B
[Mg+2]
MG
2.C
false
false
23.983944
false
2
4
1gag__2__2.A_2.B__2.B_2.C_2.D_2.E
train
1gag
X-RAY DIFFRACTION
2.7
true
VFPSSVFVPDEWEVSREKITLLRELGQGSFGMVYEGNARDIIKGEAETRVAVKTVNESASLRERIEFLNEASVMKGFTCHHVVRLLGVVSKGQPTLVVMELMAHGDLKSYLRSLRPEAENNPGRPPPTLQEMIQMAAEIADGMAYLNAKKFVHRDLAARNCMVAHDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMAPESLKDGVFTTSSDMWSFGVVLWEITSLAEQPYQGLSNEQVLKFVMDGGYLDQPDNCPERVTDLMRMCWQFNPKMRPTFLEIVNLLKDDLHPSFPEVSFFHSEENK
A
2.A
NC(=O)CS[P@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
112
2.E
true
true
579.994385
false
2
4
1gag__2__2.A_2.B__2.B_2.C_2.D_2.E
train
1gag
X-RAY DIFFRACTION
2.7
true
PATGDFMNMSPVG
B
2.B
NC(=O)CS[P@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
112
2.E
true
true
579.994385
false
2
4
1gal__1__1.A__1.D
train
1gal
X-RAY DIFFRACTION
2.3
true
SNGIEASLLTDPKDVSGRTVDYIIAGGGLTGLTTAARLTENPNISVLVIESGSYESDRGPIIEDLNAYGDIFGSSVDHAYETVELATNNQTALIRSGNGLGGSTLVNGGTWTRPHKAQVDSWETVFGNEGWNWDNVAAYSLQAERARAPNAKQIAAGHYFNASCHGVNGTVHAGPRDTGDDYSPIVKALMSAVEDRGVPTKKDFGCGDPHGVSMFPNTLHEDQVRSDAAREWLLPNYQRPNLQVLTGQYVGKVLLSQNGTTPRAVGVEFGTHKGNTHNVYAKHEVLLAAGSAVSPTILEYSGIGMKSILEPLGIDTVVDLPVGLNLQDQTTATVRSRITSAGAGQGQAAWFATFNETFGDYSEKAHELLNTKLEQWAEEAVARGGFHNTTALLIQYENYRDWIVNHNVAYSELFLDTAGVASFDVWDLLPFTRGYVHILDKDPYLHHFAYDPQYFLNELDLLGQAAATQLARNISNSGAMQTYFAGETIPGDNLAYDADLSAWTEYIPYHFRPNYHGVGTCSMMPKEMGGVVDNAARVYGVQGLRVIDGSIPPTQMSSHVMTVFYAMALKISDAILEDYASMQ
A
1.A
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
NAG
1.D
true
true
221.089935
false
1
1
1g9m__1__1.A__1.J
train
1g9m
X-RAY DIFFRACTION
2.2
true
GARSEVVLVNVTENFNMWKNDMVEQMHEDIISLWDQSLKPCVKLTPLCVGAGSCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGTGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEEVVIRSVNFTDNAKTIIVQLNTSVEINCTGAGHCNISRAKWNNTLKQIASKLREQFGNNKTIIFKQSSGGDPEIVTHSFNCGGEFFYCNSTQLFNSTWFNSTWSTEGSNNTEGSDTITLPCRIKQIINMWQKVGKAMYAPPISGQIRCSSNITGLLLTRDGGNSNNESEIFRPGGGDMRDNWRSELYKYKVVKIE
A
1.A
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
NAG
1.J
true
true
221.089935
false
1
1
1gal__1__1.A__1.B
train
1gal
X-RAY DIFFRACTION
2.3
true
SNGIEASLLTDPKDVSGRTVDYIIAGGGLTGLTTAARLTENPNISVLVIESGSYESDRGPIIEDLNAYGDIFGSSVDHAYETVELATNNQTALIRSGNGLGGSTLVNGGTWTRPHKAQVDSWETVFGNEGWNWDNVAAYSLQAERARAPNAKQIAAGHYFNASCHGVNGTVHAGPRDTGDDYSPIVKALMSAVEDRGVPTKKDFGCGDPHGVSMFPNTLHEDQVRSDAAREWLLPNYQRPNLQVLTGQYVGKVLLSQNGTTPRAVGVEFGTHKGNTHNVYAKHEVLLAAGSAVSPTILEYSGIGMKSILEPLGIDTVVDLPVGLNLQDQTTATVRSRITSAGAGQGQAAWFATFNETFGDYSEKAHELLNTKLEQWAEEAVARGGFHNTTALLIQYENYRDWIVNHNVAYSELFLDTAGVASFDVWDLLPFTRGYVHILDKDPYLHHFAYDPQYFLNELDLLGQAAATQLARNISNSGAMQTYFAGETIPGDNLAYDADLSAWTEYIPYHFRPNYHGVGTCSMMPKEMGGVVDNAARVYGVQGLRVIDGSIPPTQMSSHVMTVFYAMALKISDAILEDYASMQ
A
1.A
CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)CO[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O
NAG-NAG-BMA-MAN-MAN
1.B
true
true
894.332886
false
1
1
1gaq__1__1.A_1.B__1.D
train
1gaq
X-RAY DIFFRACTION
2.59
true
IRAQASAVEAPATAKAKKESKKQEEGVVTNLYKPKEPYVGRCLLNTKITGDDAPGETWHMVFSTEGKIPYREGQSIGVIADGVDKNGKPHKVRLYSIASSAIGDFGDSKTVSLCVKRLIYTNDAGEIVKGVCSNFLCDLQPGDNVQITGPVGKEMLMPKDPNATIIMLATGTGIAPFRSFLWKMFFEKHDDYKFNGLGWLFLGVPTSSSLLYKEEFGKMKERAPENFRVDYAVSREQTNAAGERMYIQTRMAEYKEELWELLKKDNTYVYMCGLKGMEKGIDDIMVSLAEKDGIDWFDYKKQLKRGDQWNVEVY
A
1.A
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C
FAD
1.D
true
false
785.157104
false
2
1
1gaq__1__1.A_1.B__1.D
train
1gaq
X-RAY DIFFRACTION
2.59
true
ATYNVKLITPEGEVELQVPDDVYILDQAEEDGIDLPYSCRAGSCSSCAGKVVSGSVDQSDQSYLDDGQIADGWVLTCHAYPTSDVVIETHKEEELTGA
B
1.B
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C
FAD
1.D
true
false
785.157104
false
2
1
1gal__1__1.A__1.G
train
1gal
X-RAY DIFFRACTION
2.3
true
SNGIEASLLTDPKDVSGRTVDYIIAGGGLTGLTTAARLTENPNISVLVIESGSYESDRGPIIEDLNAYGDIFGSSVDHAYETVELATNNQTALIRSGNGLGGSTLVNGGTWTRPHKAQVDSWETVFGNEGWNWDNVAAYSLQAERARAPNAKQIAAGHYFNASCHGVNGTVHAGPRDTGDDYSPIVKALMSAVEDRGVPTKKDFGCGDPHGVSMFPNTLHEDQVRSDAAREWLLPNYQRPNLQVLTGQYVGKVLLSQNGTTPRAVGVEFGTHKGNTHNVYAKHEVLLAAGSAVSPTILEYSGIGMKSILEPLGIDTVVDLPVGLNLQDQTTATVRSRITSAGAGQGQAAWFATFNETFGDYSEKAHELLNTKLEQWAEEAVARGGFHNTTALLIQYENYRDWIVNHNVAYSELFLDTAGVASFDVWDLLPFTRGYVHILDKDPYLHHFAYDPQYFLNELDLLGQAAATQLARNISNSGAMQTYFAGETIPGDNLAYDADLSAWTEYIPYHFRPNYHGVGTCSMMPKEMGGVVDNAARVYGVQGLRVIDGSIPPTQMSSHVMTVFYAMALKISDAILEDYASMQ
A
1.A
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C
FAD
1.G
true
false
785.157104
false
1
1
1gaq__2__1.C__1.F
train
1gaq
X-RAY DIFFRACTION
2.59
true
IRAQASAVEAPATAKAKKESKKQEEGVVTNLYKPKEPYVGRCLLNTKITGDDAPGETWHMVFSTEGKIPYREGQSIGVIADGVDKNGKPHKVRLYSIASSAIGDFGDSKTVSLCVKRLIYTNDAGEIVKGVCSNFLCDLQPGDNVQITGPVGKEMLMPKDPNATIIMLATGTGIAPFRSFLWKMFFEKHDDYKFNGLGWLFLGVPTSSSLLYKEEFGKMKERAPENFRVDYAVSREQTNAAGERMYIQTRMAEYKEELWELLKKDNTYVYMCGLKGMEKGIDDIMVSLAEKDGIDWFDYKKQLKRGDQWNVEVY
C
1.C
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C
FAD
1.F
true
false
785.157104
false
1
1
1g9x__2__1.B__1.G_1.I
train
1g9x
X-RAY DIFFRACTION
2.6
true
MRDTMEILRTENIVKYFGEFKALDGVSISVCKGDVTLIIGPNGSGKSTLINVITGFLKADEGRVYFENKDITNKEPAELYHYGIVRTFQTPQPLKEMTVLENLLIGEINPGESPLNSLFYKKWIPKEEEMVEKAFKILEFLKLSHLYDRKAGELSGGQMKLVEIGRALMTNPKMIVMDEPIAGVAPGLAHDIFNHVLELKAKGITFLIIEHRLDIVLNYIDHLYVMFNGQIIAEGRGEEEIKNVLSDPKVVEIYIGE
B
1.B
[Mg+2]
MG
1.G
false
false
23.983944
false
1
2
1g9x__2__1.B__1.G_1.I
train
1g9x
X-RAY DIFFRACTION
2.6
true
MRDTMEILRTENIVKYFGEFKALDGVSISVCKGDVTLIIGPNGSGKSTLINVITGFLKADEGRVYFENKDITNKEPAELYHYGIVRTFQTPQPLKEMTVLENLLIGEINPGESPLNSLFYKKWIPKEEEMVEKAFKILEFLKLSHLYDRKAGELSGGQMKLVEIGRALMTNPKMIVMDEPIAGVAPGLAHDIFNHVLELKAKGITFLIIEHRLDIVLNYIDHLYVMFNGQIIAEGRGEEEIKNVLSDPKVVEIYIGE
B
1.B
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
ADP
1.I
true
false
427.029419
false
1
2
1gar__1__1.B__1.D
train
1gar
X-RAY DIFFRACTION
1.96
true
MNIVVLISGNGSNLQAIIDACKTNKIKGTVRAVFSNKADAFGLERARQAGIATHTLIASAFDSREAYDRELIHEIDMYAPDVVVLAGFMRILSPAFVSHYAGRLLNIHPSLLPKYPGLHTHRQALENGDEEHGTSVHFVTDELDGGPVILQAKVPVFAGDSEDDITARVQTQEHAIYPLVISWFADGRLKMHENAAWLDGQRLPPQGYAADE
B
1.B
Nc1nc(N)c(CCCN(C(=O)CSCC(=O)NCCCCOP(=O)(O)O)c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1
U89
1.D
true
false
715.203674
false
1
1
1g9s__1__2.A__2.C
train
1g9s
X-RAY DIFFRACTION
2.8
true
MVRDMKHTVEVMIPEAEIKARIAELGRQITERYKDSGSDMVLVGLLRGSFMFMADLCREVQVSHEVDFMTASSYGSGMSTTRDLKILKDLDEDIRGKDVLIVEDIIDSGNTLSKVREILSLREPKSLAICTLLDKPSRREVNVPVEFIGFSIPDEFVVGYGIDYAQRYRHLPYIGKVILLDE
A
2.A
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
IMP
2.C
true
false
348.047089
false
1
1
1gat__1__1.C__1.A_1.B
train
1gat
SOLUTION NMR
null
true
KRAGTVCSNCQTSTTTLWRRSPMGDPVCNACGLYYKLHQVNRPLTMRKDGIQTRNRKVSS
C
1.C
Cc1cn([C@H]2C[C@H](O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c4NC=NC5N)C[C@@H]3O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c4NC=NC5N)C[C@@H]3O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c4NC=NC5N)C[C@@H]3O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3O)[C@@H](CO[P@@](=O)(O)O[C@H]3C[C@H](n4cnc5c4NC=NC5N)O[C@@H]3CO[P@@](=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3CO[P@@](=O)(O)O[C@H]3C[C@H](n4cnc5c4NC=NC5N)O[C@@H]3COP(=O)=O)O2)c(=O)[nH]c1=O
DA-DG-DA-DT-DA-DA-DA-DC
1.A
true
false
2,497.51123
false
1
2
1gat__1__1.C__1.A_1.B
train
1gat
SOLUTION NMR
null
true
KRAGTVCSNCQTSTTTLWRRSPMGDPVCNACGLYYKLHQVNRPLTMRKDGIQTRNRKVSS
C
1.C
Cc1cn([C@H]2C[C@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c4NC=NC5N)C[C@@H]3O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O[P@](=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3O[P@](=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)[C@@H](CO[P@](=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3CO[P@](=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3CO[P@](=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)=O)O2)c(=O)[nH]c1=O
DG-DT-DT-DT-DA-DT-DC-DT
1.B
true
false
2,453.402344
false
1
2
1gar__1__1.A__1.C
train
1gar
X-RAY DIFFRACTION
1.96
true
MNIVVLISGNGSNLQAIIDACKTNKIKGTVRAVFSNKADAFGLERARQAGIATHTLIASAFDSREAYDRELIHEIDMYAPDVVVLAGFMRILSPAFVSHYAGRLLNIHPSLLPKYPGLHTHRQALENGDEEHGTSVHFVTDELDGGPVILQAKVPVFAGDSEDDITARVQTQEHAIYPLVISWFADGRLKMHENAAWLDGQRLPPQGYAADE
A
1.A
Nc1nc(N)c(CCCN(C(=O)CSCC(=O)NCCCCOP(=O)(O)O)c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1
U89
1.C
true
false
715.203674
false
1
1
1gaw__2__1.B__1.D
train
1gaw
X-RAY DIFFRACTION
2.2
true
IRAQASAVEAPATAKAKKESKKQEEGVVTNLYKPKEPYVGRCLLNTKITGDDAPGETWHMVFSTEGKIPYREGQSIGVIADGVDKNGKPHKVRLYSIASSAIGDFGDSKTVSLCVKRLIYTNDAGEIVKGVCSNFLCDLQPGDNVQITGPVGKEMLMPKDPNATIIMLATGTGIAPFRSFLWKMFFEKHDDYKFNGLGWLFLGVPTSSSLLYKEEFGKMKERAPENFRVDYAVSREQTNAAGERMYIQTRMAEYKEELWELLKKDNTYVYMCGLKGMEKGIDDIMVSLAEKDGIDWFDYKKQLKRGDQWNVEVY
B
1.B
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C
FAD
1.D
true
false
785.157104
true
1
1
1gbb__1__1.A__1.B
train
1gbb
X-RAY DIFFRACTION
2.15
true
ANIVGGIEYSINNASLCSVGFSVTRGATKGFVTAGHCGTVNATARIGGAVVGTFAARVFPGNDRAWVSLTSAQTLLPRVANGSSFVTVRGSTEAAVGAAVCRSGRTTGYQCGTITAKNVTANYAEGAVRGLTQGNACAGRGDSGGSWITSAGQAQGVMSGANVQSNGNNCGIPASQRSSLFERLQPILSQYGLSLVTG
A
1.A
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)N)B(O)O
ALA-ALA-PRO-B2A
1.B
true
true
328.191803
false
1
1
1gaw__1__1.A__1.C
train
1gaw
X-RAY DIFFRACTION
2.2
true
IRAQASAVEAPATAKAKKESKKQEEGVVTNLYKPKEPYVGRCLLNTKITGDDAPGETWHMVFSTEGKIPYREGQSIGVIADGVDKNGKPHKVRLYSIASSAIGDFGDSKTVSLCVKRLIYTNDAGEIVKGVCSNFLCDLQPGDNVQITGPVGKEMLMPKDPNATIIMLATGTGIAPFRSFLWKMFFEKHDDYKFNGLGWLFLGVPTSSSLLYKEEFGKMKERAPENFRVDYAVSREQTNAAGERMYIQTRMAEYKEELWELLKKDNTYVYMCGLKGMEKGIDDIMVSLAEKDGIDWFDYKKQLKRGDQWNVEVY
A
1.A
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C
FAD
1.C
true
false
785.157104
true
1
1
1gbi__1__1.A__1.B
train
1gbi
X-RAY DIFFRACTION
2.3
true
ANIVGGIEYSINNASLCSVGFSVTRGATKGFVTAGHCGTVNATARIGGAVVGTFAARVFPGNDRAWVSLTSAQTLLPRVANGSSFVTVRGSTEAAVGAAVCRSGRTTGYQCGTITAKNVTANYAEGAVRGLTQGNACAGRGDSGGSWITSAGQAQGVMSGLNVQSNGNNCGIPASQRSSLFERLQPILSQYGLSLVTG
A
1.A
C[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](BO)Cc1ccccc1
ALA-ALA-PRO-B2F
1.B
true
true
388.22818
false
1
1
1gbd__1__1.A__1.B
train
1gbd
X-RAY DIFFRACTION
2.2
true
ANIVGGIEYSINNASLCSVGFSVTRGATKGFVTAGHCGTVNATARIGGAVVGTFAARVFPGNDRAWVSLTSAQTLLPRVANGSSFVTVRGSTEAAVGAAVCRSGRTTGYQCGTITAKNVTANYAEGAVRGLTQGNACAGRGDSGGSWITSAGQAQGVMSGANVQSNGNNCGIPASQRSSLFERLQPILSQYGLSLVTG
A
1.A
C[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)B(O)O
ALA-ALA-PRO-B2F
1.B
true
true
404.223114
false
1
1
1gau__1__1.C__1.A_1.B
train
1gau
SOLUTION NMR
null
true
KRAGTVCSNCQTSTTTLWRRSPMGDPVCNACGLYYKLHQVNRPLTMRKDGIQTRNRKVSS
C
1.C
Cc1cn([C@H]2C[C@H](O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c4NC=NC5N)C[C@@H]3O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c4NC=NC5N)C[C@@H]3O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c4NC=NC5N)C[C@@H]3O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3O)[C@@H](CO[P@@](=O)(O)O[C@H]3C[C@H](n4cnc5c4NC=NC5N)O[C@@H]3CO[P@@](=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3CO[P@@](=O)(O)O[C@H]3C[C@H](n4cnc5c4NC=NC5N)O[C@@H]3COP(=O)=O)O2)c(=O)[nH]c1=O
DA-DG-DA-DT-DA-DA-DA-DC
1.A
true
false
2,497.51123
false
1
2
1gau__1__1.C__1.A_1.B
train
1gau
SOLUTION NMR
null
true
KRAGTVCSNCQTSTTTLWRRSPMGDPVCNACGLYYKLHQVNRPLTMRKDGIQTRNRKVSS
C
1.C
Cc1cn([C@H]2C[C@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c4NC=NC5N)C[C@@H]3O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O[P@](=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3O[P@](=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)[C@@H](CO[P@](=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3CO[P@](=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3CO[P@](=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)=O)O2)c(=O)[nH]c1=O
DG-DT-DT-DT-DA-DT-DC-DT
1.B
true
false
2,453.402344
false
1
2
1gbl__1__1.A__1.B
train
1gbl
X-RAY DIFFRACTION
2.15
true
ANIVGGIEYSINNASLCSVGFSVTRGATKGFVTAGHCGTVNATARIGGAVVGTFAARVFPGNDRAWVSLTSAQTLLPRVANGSSFVTVRGSTEAAVGAAVCRSGRTTGYQCGTITAKNVTANYAEGAVRGLTQGNACAGRGDSGGSWITSAGQAQGVMSGGNVQSNGNNCGIPASQRSSLFERLQPILSQYGLSLVTG
A
1.A
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)N)B(O)O
ALA-ALA-PRO-BLE
1.B
true
true
370.238739
false
1
1
1gbu__1__1.A__1.E
train
1gbu
X-RAY DIFFRACTION
1.8
true
VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR
A
1.A
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.E
true
false
616.177307
false
1
1
1gbt__1__1.A__1.E
train
1gbt
X-RAY DIFFRACTION
2
true
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
A
1.A
[H]/N=C(\N)Nc1ccc(C(=O)O)cc1
GBS
1.E
true
true
179.069473
false
1
1
1gbc__1__1.A__1.B
train
1gbc
X-RAY DIFFRACTION
2.2
true
ANIVGGIEYSINNASLCSVGFSVTRGATKGFVTAGHCGTVNATARIGGAVVGTFAARVFPGNDRAWVSLTSAQTLLPRVANGSSFVTVRGSTEAAVGAAVCRSGRTTGYQCGTITAKNVTANYAEGAVRGLTQGNACAGRGDSGGSWITSAGQAQGVMSGANVQSNGNNCGIPASQRSSLFERLQPILSQYGLSLVTG
A
1.A
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)N)B(O)O
ALA-ALA-PRO-BLE
1.B
true
true
370.238739
false
1
1
1gbu__1__1.B__1.G
train
1gbu
X-RAY DIFFRACTION
1.8
true
VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHADKLHVDPENFRLLGNVLVGVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH
B
1.B
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.G
true
false
616.177307
false
1
1
1gbf__1__1.A__1.B
train
1gbf
X-RAY DIFFRACTION
2.15
true
ANIVGGIEYSINNASLCSVGFSVTRGATKGFVTAGHCGTVNATARIGGAVVGTFAARVFPGNDRAWVSLTSAQTLLPRVANGSSFVTVRGSTEAAVGAAVCRSGRTTGYQCGTITAKNVTANYAEGAVRGLTQGNACAGRGDSGGSWITSAGQAQGVMSGLNVQSNGNNCGIPASQRSSLFERLQPILSQYGLSLVTG
A
1.A
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)N)B(O)O
ALA-ALA-PRO-B2A
1.B
true
true
328.191803
false
1
1
1gbv__1__1.D__1.J
train
1gbv
X-RAY DIFFRACTION
2
true
VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVGVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH
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.J
true
false
616.177307
false
1
1
1gbh__1__1.A__1.B
train
1gbh
X-RAY DIFFRACTION
2.2
true
ANIVGGIEYSINNASLCSVGFSVTRGATKGFVTAGHCGTVNATARIGGAVVGTFAARVFPGNDRAWVSLTSAQTLLPRVANGSSFVTVRGSTEAAVGAAVCRSGRTTGYQCGTITAKNVTANYAEGAVRGLTQGNACAGRGDSGGSWITSAGQAQGVMSGLNVQSNGNNCGIPASQRSSLFERLQPILSQYGLSLVTG
A
1.A
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)N)B(O)O
ALA-ALA-PRO-BLE
1.B
true
true
370.238739
false
1
1
1gbm__1__1.A__1.B
train
1gbm
X-RAY DIFFRACTION
2.28
true
ANIVGGIEYSINNASLCSVGFSVTRGATKGFVTAGHCGTVNATARIGGAVVGTFAARVFPGNDRAWVSLTSAQTLLPRVANGSSFVTVRGSTEAAVGAAVCRSGRTTGYQCGTITAKNVTANYAEGAVRGLTQGNACAGRGDSGGSWITSAGQAQGVMSGGNVQSNGNNCGIPASQRSSLFERLQPILSQYGLSLVTG
A
1.A
C[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)B(O)O
ALA-ALA-PRO-B2F
1.B
true
true
404.223114
false
1
1
1gbv__1__1.B_1.C__1.H_1.I
train
1gbv
X-RAY DIFFRACTION
2
true
VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVGVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH
B
1.B
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.H
true
false
616.177307
false
2
2
1gbv__1__1.B_1.C__1.H_1.I
train
1gbv
X-RAY DIFFRACTION
2
true
VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR
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.H
true
false
616.177307
false
2
2
1gbv__1__1.B__1.G
train
1gbv
X-RAY DIFFRACTION
2
true
VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVGVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH
B
1.B
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.G
true
false
616.177307
false
1
1
1gbv__1__1.A__1.E_1.F
train
1gbv
X-RAY DIFFRACTION
2
true
VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR
A
1.A
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.E
true
false
616.177307
false
1
2
1gbk__1__1.A__1.B
train
1gbk
X-RAY DIFFRACTION
2.13
true
ANIVGGIEYSINNASLCSVGFSVTRGATKGFVTAGHCGTVNATARIGGAVVGTFAARVFPGNDRAWVSLTSAQTLLPRVANGSSFVTVRGSTEAAVGAAVCRSGRTTGYQCGTITAKNVTANYAEGAVRGLTQGNACAGRGDSGGSWITSAGQAQGVMSGGNVQSNGNNCGIPASQRSSLFERLQPILSQYGLSLVTG
A
1.A
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)N)B(O)O
ALA-ALA-PRO-B2A
1.B
true
true
328.191803
false
1
1
1gbu__1__1.D__1.J
train
1gbu
X-RAY DIFFRACTION
1.8
true
VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHADKLHVDPENFRLLGNVLVGVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH
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.J
true
false
616.177307
false
1
1
1gc1__1__1.A__1.L
train
1gc1
X-RAY DIFFRACTION
2.5
true
GARSEVVLVNVTENFNMWKNDMVEQMHEDIISLWDQSLKPCVKLTPLCVGAGSCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGTGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEEVVIRSVNFTDNAKTIIVQLNTSVEINCTGAGHCNISRAKWNNTLKQIASKLREQFGNNKTIIFKQSSGGDPEIVTHSFNCGGEFFYCNSTQLFNSTWFNSTWSTKGSNNTEGSDTITLPCRIKQIINMWQKVGKAMYAPPISGQIRCSSNITGLLLTRDGGNSNNESEIFRPGGGDMRDNWRSELYKYKVVKIE
A
1.A
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
NAG
1.L
true
true
221.089935
false
1
1
1gc1__1__1.A_1.B__1.K
train
1gc1
X-RAY DIFFRACTION
2.5
true
GARSEVVLVNVTENFNMWKNDMVEQMHEDIISLWDQSLKPCVKLTPLCVGAGSCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGTGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEEVVIRSVNFTDNAKTIIVQLNTSVEINCTGAGHCNISRAKWNNTLKQIASKLREQFGNNKTIIFKQSSGGDPEIVTHSFNCGGEFFYCNSTQLFNSTWFNSTWSTKGSNNTEGSDTITLPCRIKQIINMWQKVGKAMYAPPISGQIRCSSNITGLLLTRDGGNSNNESEIFRPGGGDMRDNWRSELYKYKVVKIE
A
1.A
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
NAG
1.K
true
true
221.089935
false
2
1
1gc1__1__1.A_1.B__1.K
train
1gc1
X-RAY DIFFRACTION
2.5
true
KKVVLGKKGDTVELTCTASQKKSIQFHWKNSNQIKILGNQGSFLTKGPSKLNDRADSRRSLWDQGNFPLIIKNLKIEDSDTYICEVEDQKEEVQLLVFGLTANSDTHLLQGQSLTLTLESPPGSSPSVQCRSPRGKNIQGGKTLSVSQLELQDSGTWTCTVLQNQKKVEFKIDIVVLAFQKASNT
B
1.B
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
NAG
1.K
true
true
221.089935
false
2
1
1gbu__1__1.B_1.C__1.H
train
1gbu
X-RAY DIFFRACTION
1.8
true
VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHADKLHVDPENFRLLGNVLVGVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH
B
1.B
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.H
true
false
616.177307
false
2
1
1gbu__1__1.B_1.C__1.H
train
1gbu
X-RAY DIFFRACTION
1.8
true
VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR
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.H
true
false
616.177307
false
2
1
1gc1__1__1.A__1.E
train
1gc1
X-RAY DIFFRACTION
2.5
true
GARSEVVLVNVTENFNMWKNDMVEQMHEDIISLWDQSLKPCVKLTPLCVGAGSCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGTGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEEVVIRSVNFTDNAKTIIVQLNTSVEINCTGAGHCNISRAKWNNTLKQIASKLREQFGNNKTIIFKQSSGGDPEIVTHSFNCGGEFFYCNSTQLFNSTWFNSTWSTKGSNNTEGSDTITLPCRIKQIINMWQKVGKAMYAPPISGQIRCSSNITGLLLTRDGGNSNNESEIFRPGGGDMRDNWRSELYKYKVVKIE
A
1.A
CC(=O)N[C@H]1CO[C@H](CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
NAG-FUC
1.E
true
true
351.152924
false
1
1
1gc5__1__1.A__1.B
train
1gc5
X-RAY DIFFRACTION
2.3
true
MKESLKDRIRLWKRLYVNAFENALNAIPNVKGVLLAYNTNIDAIKYLDADDLEKRVTEKGKEKVFEIIENPPEKISSIEELLGGILRSIKLGKAMEWFVESEEVRRYLREWGWDELRIGGQAGIMANLLGGVYRIPTIVHVPQNPKLQAELFVDGPIYVPVFEGNKLKLVHPKDAIAEEEELIHYIYEFPRGFQVFDVQAPRENRFIANADDYNARVYMRREFREGFEEITRNVELAIISGLQVLKEYYPDGTTYKDVLDRVESHLNILNRYNVKSHFEFAYTANRRVREALVELLPKFTSVGLNEVELASIMEIIGDEELAKEVLEGHIFSVIDAMNVLMDETGIERIHFHTYGYYLALTQYRGEEVRDALLFASLAAAAKAMKGNLERIEQIRDALSVPTNERAIVLEEELEKEFTEFENGLIDMVDRQLAFVPTKIVASPKSTVGIGDTISSSAFVSEFGMRKR
A
1.A
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
ADP
1.B
true
false
427.029419
true
1
1
1gc6__1__1.A__1.B
train
1gc6
X-RAY DIFFRACTION
2.9
true
MPKPINVRVTTMDAELEFAIQPNTTGKQLFDQVVKTVGLREVWFFGLQYVDSKGYSTWLKLNKKVTQQDVKKENPLQFKFRAKFFPEDVSEELIQEITQRLFFLQVKEAILNDEIYCPPETAVLLASYAVQAKYGDYNKEIHKPGYLANDRLLPQRVLEQHKLTKEQWEERIQNWHEEHRGMLREDSMMEYLKIAQDLEMYGVNYFEIKNKKGTELWLGVDALGLNIYEHDDKLTPKIGFPWSEIRNISFNDKKFVIKPIDKKAPDFVFYAPRLRINKRILALCMGNHELYMRRRKP
A
1.A
O=P(O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
I3P
1.B
true
false
419.962372
false
1
1
1gco__1__1.A__1.E
train
1gco
X-RAY DIFFRACTION
1.7
true
MYKDLEGKVVVITGSSTGLGKSMAIRFATEKAKVVVNYRSKEDEANSVLEEIKKVGGEAIAVKGDVTVESDVINLVQSAIKEFGKLDVMINNAGLENPVSSHEMSLSDWNKVIDTNLTGAFLGSREAIKYFVENDIKGTVINMSSVHEKIPWPLFVHYAASKGGMKLMTETLALEYAPKGIRVNNIGPGAINTPINAEKFADPEQRADVESMIPMGYIGEPEEIAAVAAWLASSEASYVTGITLFADGGMTQYPSFQAGRG
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.E
true
false
663.109131
true
1
1
1gc1__1__1.A__1.O
train
1gc1
X-RAY DIFFRACTION
2.5
true
GARSEVVLVNVTENFNMWKNDMVEQMHEDIISLWDQSLKPCVKLTPLCVGAGSCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGTGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEEVVIRSVNFTDNAKTIIVQLNTSVEINCTGAGHCNISRAKWNNTLKQIASKLREQFGNNKTIIFKQSSGGDPEIVTHSFNCGGEFFYCNSTQLFNSTWFNSTWSTKGSNNTEGSDTITLPCRIKQIINMWQKVGKAMYAPPISGQIRCSSNITGLLLTRDGGNSNNESEIFRPGGGDMRDNWRSELYKYKVVKIE
A
1.A
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
NAG
1.O
true
true
221.089935
false
1
1
1gc1__1__1.A__1.F_1.H
train
1gc1
X-RAY DIFFRACTION
2.5
true
GARSEVVLVNVTENFNMWKNDMVEQMHEDIISLWDQSLKPCVKLTPLCVGAGSCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGTGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEEVVIRSVNFTDNAKTIIVQLNTSVEINCTGAGHCNISRAKWNNTLKQIASKLREQFGNNKTIIFKQSSGGDPEIVTHSFNCGGEFFYCNSTQLFNSTWFNSTWSTKGSNNTEGSDTITLPCRIKQIINMWQKVGKAMYAPPISGQIRCSSNITGLLLTRDGGNSNNESEIFRPGGGDMRDNWRSELYKYKVVKIE
A
1.A
CC(=O)N[C@H]1CO[C@H](CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
NAG-FUC
1.F
true
true
351.152924
false
1
2
1gco__2__2.C__2.G
train
1gco
X-RAY DIFFRACTION
1.7
true
MYKDLEGKVVVITGSSTGLGKSMAIRFATEKAKVVVNYRSKEDEANSVLEEIKKVGGEAIAVKGDVTVESDVINLVQSAIKEFGKLDVMINNAGLENPVSSHEMSLSDWNKVIDTNLTGAFLGSREAIKYFVENDIKGTVINMSSVHEKIPWPLFVHYAASKGGMKLMTETLALEYAPKGIRVNNIGPGAINTPINAEKFADPEQRADVESMIPMGYIGEPEEIAAVAAWLASSEASYVTGITLFADGGMTQYPSFQAGRG
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.G
true
false
663.109131
true
1
1
1gc1__1__1.A__1.J
train
1gc1
X-RAY DIFFRACTION
2.5
true
GARSEVVLVNVTENFNMWKNDMVEQMHEDIISLWDQSLKPCVKLTPLCVGAGSCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGTGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEEVVIRSVNFTDNAKTIIVQLNTSVEINCTGAGHCNISRAKWNNTLKQIASKLREQFGNNKTIIFKQSSGGDPEIVTHSFNCGGEFFYCNSTQLFNSTWFNSTWSTKGSNNTEGSDTITLPCRIKQIINMWQKVGKAMYAPPISGQIRCSSNITGLLLTRDGGNSNNESEIFRPGGGDMRDNWRSELYKYKVVKIE
A
1.A
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
NAG
1.J
true
true
221.089935
false
1
1
1gco__2__1.D__1.H
train
1gco
X-RAY DIFFRACTION
1.7
true
MYKDLEGKVVVITGSSTGLGKSMAIRFATEKAKVVVNYRSKEDEANSVLEEIKKVGGEAIAVKGDVTVESDVINLVQSAIKEFGKLDVMINNAGLENPVSSHEMSLSDWNKVIDTNLTGAFLGSREAIKYFVENDIKGTVINMSSVHEKIPWPLFVHYAASKGGMKLMTETLALEYAPKGIRVNNIGPGAINTPINAEKFADPEQRADVESMIPMGYIGEPEEIAAVAAWLASSEASYVTGITLFADGGMTQYPSFQAGRG
D
1.D
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.H
true
false
663.109131
true
1
1
1gco__1__2.A__2.E
train
1gco
X-RAY DIFFRACTION
1.7
true
MYKDLEGKVVVITGSSTGLGKSMAIRFATEKAKVVVNYRSKEDEANSVLEEIKKVGGEAIAVKGDVTVESDVINLVQSAIKEFGKLDVMINNAGLENPVSSHEMSLSDWNKVIDTNLTGAFLGSREAIKYFVENDIKGTVINMSSVHEKIPWPLFVHYAASKGGMKLMTETLALEYAPKGIRVNNIGPGAINTPINAEKFADPEQRADVESMIPMGYIGEPEEIAAVAAWLASSEASYVTGITLFADGGMTQYPSFQAGRG
A
2.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
2.E
true
false
663.109131
true
1
1
1gco__1__1.B__1.F
train
1gco
X-RAY DIFFRACTION
1.7
true
MYKDLEGKVVVITGSSTGLGKSMAIRFATEKAKVVVNYRSKEDEANSVLEEIKKVGGEAIAVKGDVTVESDVINLVQSAIKEFGKLDVMINNAGLENPVSSHEMSLSDWNKVIDTNLTGAFLGSREAIKYFVENDIKGTVINMSSVHEKIPWPLFVHYAASKGGMKLMTETLALEYAPKGIRVNNIGPGAINTPINAEKFADPEQRADVESMIPMGYIGEPEEIAAVAAWLASSEASYVTGITLFADGGMTQYPSFQAGRG
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.F
true
false
663.109131
true
1
1
1gc1__1__1.A__1.G_1.N
train
1gc1
X-RAY DIFFRACTION
2.5
true
GARSEVVLVNVTENFNMWKNDMVEQMHEDIISLWDQSLKPCVKLTPLCVGAGSCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGTGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEEVVIRSVNFTDNAKTIIVQLNTSVEINCTGAGHCNISRAKWNNTLKQIASKLREQFGNNKTIIFKQSSGGDPEIVTHSFNCGGEFFYCNSTQLFNSTWFNSTWSTKGSNNTEGSDTITLPCRIKQIINMWQKVGKAMYAPPISGQIRCSSNITGLLLTRDGGNSNNESEIFRPGGGDMRDNWRSELYKYKVVKIE
A
1.A
CC(=O)N[C@H]1CO[C@H](CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
NAG-FUC
1.G
true
true
351.152924
false
1
2
1gc1__1__1.A__1.G_1.N
train
1gc1
X-RAY DIFFRACTION
2.5
true
GARSEVVLVNVTENFNMWKNDMVEQMHEDIISLWDQSLKPCVKLTPLCVGAGSCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGTGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEEVVIRSVNFTDNAKTIIVQLNTSVEINCTGAGHCNISRAKWNNTLKQIASKLREQFGNNKTIIFKQSSGGDPEIVTHSFNCGGEFFYCNSTQLFNSTWFNSTWSTKGSNNTEGSDTITLPCRIKQIINMWQKVGKAMYAPPISGQIRCSSNITGLLLTRDGGNSNNESEIFRPGGGDMRDNWRSELYKYKVVKIE
A
1.A
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
NAG
1.N
true
true
221.089935
false
1
2
1gc1__1__1.A__1.M
train
1gc1
X-RAY DIFFRACTION
2.5
true
GARSEVVLVNVTENFNMWKNDMVEQMHEDIISLWDQSLKPCVKLTPLCVGAGSCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGTGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEEVVIRSVNFTDNAKTIIVQLNTSVEINCTGAGHCNISRAKWNNTLKQIASKLREQFGNNKTIIFKQSSGGDPEIVTHSFNCGGEFFYCNSTQLFNSTWFNSTWSTKGSNNTEGSDTITLPCRIKQIINMWQKVGKAMYAPPISGQIRCSSNITGLLLTRDGGNSNNESEIFRPGGGDMRDNWRSELYKYKVVKIE
A
1.A
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
NAG
1.M
true
true
221.089935
false
1
1
1gco__2__2.D__2.H
train
1gco
X-RAY DIFFRACTION
1.7
true
MYKDLEGKVVVITGSSTGLGKSMAIRFATEKAKVVVNYRSKEDEANSVLEEIKKVGGEAIAVKGDVTVESDVINLVQSAIKEFGKLDVMINNAGLENPVSSHEMSLSDWNKVIDTNLTGAFLGSREAIKYFVENDIKGTVINMSSVHEKIPWPLFVHYAASKGGMKLMTETLALEYAPKGIRVNNIGPGAINTPINAEKFADPEQRADVESMIPMGYIGEPEEIAAVAAWLASSEASYVTGITLFADGGMTQYPSFQAGRG
D
2.D
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.H
true
false
663.109131
true
1
1
1gco__1__2.B__2.F
train
1gco
X-RAY DIFFRACTION
1.7
true
MYKDLEGKVVVITGSSTGLGKSMAIRFATEKAKVVVNYRSKEDEANSVLEEIKKVGGEAIAVKGDVTVESDVINLVQSAIKEFGKLDVMINNAGLENPVSSHEMSLSDWNKVIDTNLTGAFLGSREAIKYFVENDIKGTVINMSSVHEKIPWPLFVHYAASKGGMKLMTETLALEYAPKGIRVNNIGPGAINTPINAEKFADPEQRADVESMIPMGYIGEPEEIAAVAAWLASSEASYVTGITLFADGGMTQYPSFQAGRG
B
2.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
2.F
true
false
663.109131
true
1
1