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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1ir2__2__1.CA_1.U__1.AC_1.ZB | train | 1ir2 | X-RAY DIFFRACTION | 1.84 | true | MVPQTETKAGAGFKAGVKDYRLTYYTPDYVVRDTDILAAFRMTPQPGVPPEECGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYDIEPVPGEDNQYIAYVAYPIDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPPAYVKTFVGPPHGIQVERDKLNKYGRGLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFVAEAIYKAQAETGEVKGHYLNATAGTCEEMMKRAVCAKELGVPIIMHDYLTGGFTANTSLAIYCRDNGLLLHIHRAMHAVIDRQRNHGIHFRVLAKALRMSGGDHLHSGTVVGKLEGEREVTLGFVDLMRDDYVEKDRSRGIYFTQDWCSMPGVMPVASGGIHVWHMPALVEIFGDDACLQFGGGTLGHPWGNAPGAAANRVALEACTQARNEGRDLAREGGDVIRSACKWSPELAAACEVWKEIKFEFDTIDKL | CA | 1.CA | [Mg+2] | MG | 1.ZB | false | false | 23.983944 | true | 2 | 2 |
1ir2__1__1.G_1.O__1.TA_1.UA | train | 1ir2 | X-RAY DIFFRACTION | 1.84 | true | MVPQTETKAGAGFKAGVKDYRLTYYTPDYVVRDTDILAAFRMTPQPGVPPEECGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYDIEPVPGEDNQYIAYVAYPIDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPPAYVKTFVGPPHGIQVERDKLNKYGRGLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFVAEAIYKAQAETGEVKGHYLNATAGTCEEMMKRAVCAKELGVPIIMHDYLTGGFTANTSLAIYCRDNGLLLHIHRAMHAVIDRQRNHGIHFRVLAKALRMSGGDHLHSGTVVGKLEGEREVTLGFVDLMRDDYVEKDRSRGIYFTQDWCSMPGVMPVASGGIHVWHMPALVEIFGDDACLQFGGGTLGHPWGNAPGAAANRVALEACTQARNEGRDLAREGGDVIRSACKWSPELAAACEVWKEIKFEFDTIDKL | G | 1.G | [Mg+2] | MG | 1.TA | false | false | 23.983944 | true | 2 | 2 |
1ir2__1__1.G_1.O__1.TA_1.UA | train | 1ir2 | X-RAY DIFFRACTION | 1.84 | true | MVPQTETKAGAGFKAGVKDYRLTYYTPDYVVRDTDILAAFRMTPQPGVPPEECGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYDIEPVPGEDNQYIAYVAYPIDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPPAYVKTFVGPPHGIQVERDKLNKYGRGLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFVAEAIYKAQAETGEVKGHYLNATAGTCEEMMKRAVCAKELGVPIIMHDYLTGGFTANTSLAIYCRDNGLLLHIHRAMHAVIDRQRNHGIHFRVLAKALRMSGGDHLHSGTVVGKLEGEREVTLGFVDLMRDDYVEKDRSRGIYFTQDWCSMPGVMPVASGGIHVWHMPALVEIFGDDACLQFGGGTLGHPWGNAPGAAANRVALEACTQARNEGRDLAREGGDVIRSACKWSPELAAACEVWKEIKFEFDTIDKL | G | 1.G | O=C(O)[C@@](O)(COP(=O)(O)O)[C@H](O)[C@H](O)COP(=O)(O)O | CAP | 1.UA | true | false | 355.990967 | true | 2 | 2 |
1ir2__2__1.CA_1.U__1.QC_1.RC | train | 1ir2 | X-RAY DIFFRACTION | 1.84 | true | MVPQTETKAGAGFKAGVKDYRLTYYTPDYVVRDTDILAAFRMTPQPGVPPEECGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYDIEPVPGEDNQYIAYVAYPIDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPPAYVKTFVGPPHGIQVERDKLNKYGRGLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFVAEAIYKAQAETGEVKGHYLNATAGTCEEMMKRAVCAKELGVPIIMHDYLTGGFTANTSLAIYCRDNGLLLHIHRAMHAVIDRQRNHGIHFRVLAKALRMSGGDHLHSGTVVGKLEGEREVTLGFVDLMRDDYVEKDRSRGIYFTQDWCSMPGVMPVASGGIHVWHMPALVEIFGDDACLQFGGGTLGHPWGNAPGAAANRVALEACTQARNEGRDLAREGGDVIRSACKWSPELAAACEVWKEIKFEFDTIDKL | CA | 1.CA | [Mg+2] | MG | 1.QC | false | false | 23.983944 | true | 2 | 2 |
1ir2__2__1.CA_1.U__1.QC_1.RC | train | 1ir2 | X-RAY DIFFRACTION | 1.84 | true | MVPQTETKAGAGFKAGVKDYRLTYYTPDYVVRDTDILAAFRMTPQPGVPPEECGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYDIEPVPGEDNQYIAYVAYPIDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPPAYVKTFVGPPHGIQVERDKLNKYGRGLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFVAEAIYKAQAETGEVKGHYLNATAGTCEEMMKRAVCAKELGVPIIMHDYLTGGFTANTSLAIYCRDNGLLLHIHRAMHAVIDRQRNHGIHFRVLAKALRMSGGDHLHSGTVVGKLEGEREVTLGFVDLMRDDYVEKDRSRGIYFTQDWCSMPGVMPVASGGIHVWHMPALVEIFGDDACLQFGGGTLGHPWGNAPGAAANRVALEACTQARNEGRDLAREGGDVIRSACKWSPELAAACEVWKEIKFEFDTIDKL | CA | 1.CA | O=C(O)[C@@](O)(COP(=O)(O)O)[C@H](O)[C@H](O)COP(=O)(O)O | CAP | 1.RC | true | false | 355.990967 | true | 2 | 2 |
1ir2__2__1.EA_1.W__1.DC_1.EC | train | 1ir2 | X-RAY DIFFRACTION | 1.84 | true | MVPQTETKAGAGFKAGVKDYRLTYYTPDYVVRDTDILAAFRMTPQPGVPPEECGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYDIEPVPGEDNQYIAYVAYPIDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPPAYVKTFVGPPHGIQVERDKLNKYGRGLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFVAEAIYKAQAETGEVKGHYLNATAGTCEEMMKRAVCAKELGVPIIMHDYLTGGFTANTSLAIYCRDNGLLLHIHRAMHAVIDRQRNHGIHFRVLAKALRMSGGDHLHSGTVVGKLEGEREVTLGFVDLMRDDYVEKDRSRGIYFTQDWCSMPGVMPVASGGIHVWHMPALVEIFGDDACLQFGGGTLGHPWGNAPGAAANRVALEACTQARNEGRDLAREGGDVIRSACKWSPELAAACEVWKEIKFEFDTIDKL | EA | 1.EA | [Mg+2] | MG | 1.DC | false | false | 23.983944 | true | 2 | 2 |
1ir2__2__1.EA_1.W__1.DC_1.EC | train | 1ir2 | X-RAY DIFFRACTION | 1.84 | true | MVPQTETKAGAGFKAGVKDYRLTYYTPDYVVRDTDILAAFRMTPQPGVPPEECGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYDIEPVPGEDNQYIAYVAYPIDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPPAYVKTFVGPPHGIQVERDKLNKYGRGLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFVAEAIYKAQAETGEVKGHYLNATAGTCEEMMKRAVCAKELGVPIIMHDYLTGGFTANTSLAIYCRDNGLLLHIHRAMHAVIDRQRNHGIHFRVLAKALRMSGGDHLHSGTVVGKLEGEREVTLGFVDLMRDDYVEKDRSRGIYFTQDWCSMPGVMPVASGGIHVWHMPALVEIFGDDACLQFGGGTLGHPWGNAPGAAANRVALEACTQARNEGRDLAREGGDVIRSACKWSPELAAACEVWKEIKFEFDTIDKL | EA | 1.EA | O=C(O)[C@@](O)(COP(=O)(O)O)[C@H](O)[C@H](O)COP(=O)(O)O | CAP | 1.EC | true | false | 355.990967 | true | 2 | 2 |
1ir2__2__1.AA_1.S__1.LC_1.MC | train | 1ir2 | X-RAY DIFFRACTION | 1.84 | true | MVPQTETKAGAGFKAGVKDYRLTYYTPDYVVRDTDILAAFRMTPQPGVPPEECGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYDIEPVPGEDNQYIAYVAYPIDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPPAYVKTFVGPPHGIQVERDKLNKYGRGLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFVAEAIYKAQAETGEVKGHYLNATAGTCEEMMKRAVCAKELGVPIIMHDYLTGGFTANTSLAIYCRDNGLLLHIHRAMHAVIDRQRNHGIHFRVLAKALRMSGGDHLHSGTVVGKLEGEREVTLGFVDLMRDDYVEKDRSRGIYFTQDWCSMPGVMPVASGGIHVWHMPALVEIFGDDACLQFGGGTLGHPWGNAPGAAANRVALEACTQARNEGRDLAREGGDVIRSACKWSPELAAACEVWKEIKFEFDTIDKL | AA | 1.AA | [Mg+2] | MG | 1.LC | false | false | 23.983944 | true | 2 | 2 |
1ir2__2__1.AA_1.S__1.LC_1.MC | train | 1ir2 | X-RAY DIFFRACTION | 1.84 | true | MVPQTETKAGAGFKAGVKDYRLTYYTPDYVVRDTDILAAFRMTPQPGVPPEECGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYDIEPVPGEDNQYIAYVAYPIDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPPAYVKTFVGPPHGIQVERDKLNKYGRGLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFVAEAIYKAQAETGEVKGHYLNATAGTCEEMMKRAVCAKELGVPIIMHDYLTGGFTANTSLAIYCRDNGLLLHIHRAMHAVIDRQRNHGIHFRVLAKALRMSGGDHLHSGTVVGKLEGEREVTLGFVDLMRDDYVEKDRSRGIYFTQDWCSMPGVMPVASGGIHVWHMPALVEIFGDDACLQFGGGTLGHPWGNAPGAAANRVALEACTQARNEGRDLAREGGDVIRSACKWSPELAAACEVWKEIKFEFDTIDKL | AA | 1.AA | O=C(O)[C@@](O)(COP(=O)(O)O)[C@H](O)[C@H](O)COP(=O)(O)O | CAP | 1.MC | true | false | 355.990967 | true | 2 | 2 |
1ir2__2__1.AA_1.S__1.VB_1.WB | train | 1ir2 | X-RAY DIFFRACTION | 1.84 | true | MVPQTETKAGAGFKAGVKDYRLTYYTPDYVVRDTDILAAFRMTPQPGVPPEECGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYDIEPVPGEDNQYIAYVAYPIDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPPAYVKTFVGPPHGIQVERDKLNKYGRGLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFVAEAIYKAQAETGEVKGHYLNATAGTCEEMMKRAVCAKELGVPIIMHDYLTGGFTANTSLAIYCRDNGLLLHIHRAMHAVIDRQRNHGIHFRVLAKALRMSGGDHLHSGTVVGKLEGEREVTLGFVDLMRDDYVEKDRSRGIYFTQDWCSMPGVMPVASGGIHVWHMPALVEIFGDDACLQFGGGTLGHPWGNAPGAAANRVALEACTQARNEGRDLAREGGDVIRSACKWSPELAAACEVWKEIKFEFDTIDKL | AA | 1.AA | [Mg+2] | MG | 1.VB | false | false | 23.983944 | true | 2 | 2 |
1ir2__2__1.AA_1.S__1.VB_1.WB | train | 1ir2 | X-RAY DIFFRACTION | 1.84 | true | MVPQTETKAGAGFKAGVKDYRLTYYTPDYVVRDTDILAAFRMTPQPGVPPEECGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYDIEPVPGEDNQYIAYVAYPIDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPPAYVKTFVGPPHGIQVERDKLNKYGRGLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFVAEAIYKAQAETGEVKGHYLNATAGTCEEMMKRAVCAKELGVPIIMHDYLTGGFTANTSLAIYCRDNGLLLHIHRAMHAVIDRQRNHGIHFRVLAKALRMSGGDHLHSGTVVGKLEGEREVTLGFVDLMRDDYVEKDRSRGIYFTQDWCSMPGVMPVASGGIHVWHMPALVEIFGDDACLQFGGGTLGHPWGNAPGAAANRVALEACTQARNEGRDLAREGGDVIRSACKWSPELAAACEVWKEIKFEFDTIDKL | AA | 1.AA | O=C(O)[C@@](O)(COP(=O)(O)O)[C@H](O)[C@H](O)COP(=O)(O)O | CAP | 1.WB | true | false | 355.990967 | true | 2 | 2 |
1ir2__2__1.Q_1.Y__1.QB_1.RB | train | 1ir2 | X-RAY DIFFRACTION | 1.84 | true | MVPQTETKAGAGFKAGVKDYRLTYYTPDYVVRDTDILAAFRMTPQPGVPPEECGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYDIEPVPGEDNQYIAYVAYPIDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPPAYVKTFVGPPHGIQVERDKLNKYGRGLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFVAEAIYKAQAETGEVKGHYLNATAGTCEEMMKRAVCAKELGVPIIMHDYLTGGFTANTSLAIYCRDNGLLLHIHRAMHAVIDRQRNHGIHFRVLAKALRMSGGDHLHSGTVVGKLEGEREVTLGFVDLMRDDYVEKDRSRGIYFTQDWCSMPGVMPVASGGIHVWHMPALVEIFGDDACLQFGGGTLGHPWGNAPGAAANRVALEACTQARNEGRDLAREGGDVIRSACKWSPELAAACEVWKEIKFEFDTIDKL | Q | 1.Q | [Mg+2] | MG | 1.QB | false | false | 23.983944 | true | 2 | 2 |
1ir2__2__1.Q_1.Y__1.QB_1.RB | train | 1ir2 | X-RAY DIFFRACTION | 1.84 | true | MVPQTETKAGAGFKAGVKDYRLTYYTPDYVVRDTDILAAFRMTPQPGVPPEECGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYDIEPVPGEDNQYIAYVAYPIDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPPAYVKTFVGPPHGIQVERDKLNKYGRGLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFVAEAIYKAQAETGEVKGHYLNATAGTCEEMMKRAVCAKELGVPIIMHDYLTGGFTANTSLAIYCRDNGLLLHIHRAMHAVIDRQRNHGIHFRVLAKALRMSGGDHLHSGTVVGKLEGEREVTLGFVDLMRDDYVEKDRSRGIYFTQDWCSMPGVMPVASGGIHVWHMPALVEIFGDDACLQFGGGTLGHPWGNAPGAAANRVALEACTQARNEGRDLAREGGDVIRSACKWSPELAAACEVWKEIKFEFDTIDKL | Q | 1.Q | O=C(O)[C@@](O)(COP(=O)(O)O)[C@H](O)[C@H](O)COP(=O)(O)O | CAP | 1.RB | true | false | 355.990967 | true | 2 | 2 |
1ir3__1__2.A_2.B__2.B_2.C_2.D_2.E | train | 1ir3 | X-RAY DIFFRACTION | 1.9 | true | VFPSSVFVPDEWEVSREKITLLRELGQGSFGMVYEGNARDIIKGEAETRVAVKTVNESASLRERIEFLNEASVMKGFTCHHVVRLLGVVSKGQPTLVVMELMAHGDLKSYLRSLRPEAENNPGRPPPTLQEMIQMAAEIADGMAYLNAKKFVHRDLAARNCMVAHDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMAPESLKDGVFTTSSDMWSFGVVLWEITSLAEQPYQGLSNEQVLKFVMDGGYLDQPDNCPERVTDLMRMCWQFNPKMRPTFLEIVNLLKDDLHPSFPEVSFFHSEENK | A | 2.A | CSCC[C@@H](C=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)CN | GLY-ASP-TYR-MET-ASN-MET | 2.B | true | false | 713.251282 | false | 2 | 4 |
1ir3__1__2.A_2.B__2.B_2.C_2.D_2.E | train | 1ir3 | X-RAY DIFFRACTION | 1.9 | true | VFPSSVFVPDEWEVSREKITLLRELGQGSFGMVYEGNARDIIKGEAETRVAVKTVNESASLRERIEFLNEASVMKGFTCHHVVRLLGVVSKGQPTLVVMELMAHGDLKSYLRSLRPEAENNPGRPPPTLQEMIQMAAEIADGMAYLNAKKFVHRDLAARNCMVAHDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMAPESLKDGVFTTSSDMWSFGVVLWEITSLAEQPYQGLSNEQVLKFVMDGGYLDQPDNCPERVTDLMRMCWQFNPKMRPTFLEIVNLLKDDLHPSFPEVSFFHSEENK | A | 2.A | [Mg+2] | MG | 2.C | false | false | 23.983944 | false | 2 | 4 |
1ir3__1__2.A_2.B__2.B_2.C_2.D_2.E | train | 1ir3 | X-RAY DIFFRACTION | 1.9 | true | KKKLPATGDYMNMSPVGD | B | 2.B | [Mg+2] | MG | 2.C | false | false | 23.983944 | false | 2 | 4 |
1ir3__1__2.A_2.B__2.B_2.C_2.D_2.E | train | 1ir3 | X-RAY DIFFRACTION | 1.9 | true | VFPSSVFVPDEWEVSREKITLLRELGQGSFGMVYEGNARDIIKGEAETRVAVKTVNESASLRERIEFLNEASVMKGFTCHHVVRLLGVVSKGQPTLVVMELMAHGDLKSYLRSLRPEAENNPGRPPPTLQEMIQMAAEIADGMAYLNAKKFVHRDLAARNCMVAHDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMAPESLKDGVFTTSSDMWSFGVVLWEITSLAEQPYQGLSNEQVLKFVMDGGYLDQPDNCPERVTDLMRMCWQFNPKMRPTFLEIVNLLKDDLHPSFPEVSFFHSEENK | A | 2.A | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O | ANP | 2.E | true | false | 506.011719 | false | 2 | 4 |
1ir3__1__2.A_2.B__2.B_2.C_2.D_2.E | train | 1ir3 | X-RAY DIFFRACTION | 1.9 | true | KKKLPATGDYMNMSPVGD | B | 2.B | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O | ANP | 2.E | true | false | 506.011719 | false | 2 | 4 |
1ir2__2__1.EA_1.W__1.VC_1.WC | train | 1ir2 | X-RAY DIFFRACTION | 1.84 | true | MVPQTETKAGAGFKAGVKDYRLTYYTPDYVVRDTDILAAFRMTPQPGVPPEECGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYDIEPVPGEDNQYIAYVAYPIDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPPAYVKTFVGPPHGIQVERDKLNKYGRGLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFVAEAIYKAQAETGEVKGHYLNATAGTCEEMMKRAVCAKELGVPIIMHDYLTGGFTANTSLAIYCRDNGLLLHIHRAMHAVIDRQRNHGIHFRVLAKALRMSGGDHLHSGTVVGKLEGEREVTLGFVDLMRDDYVEKDRSRGIYFTQDWCSMPGVMPVASGGIHVWHMPALVEIFGDDACLQFGGGTLGHPWGNAPGAAANRVALEACTQARNEGRDLAREGGDVIRSACKWSPELAAACEVWKEIKFEFDTIDKL | EA | 1.EA | [Mg+2] | MG | 1.VC | false | false | 23.983944 | true | 2 | 2 |
1ir2__2__1.EA_1.W__1.VC_1.WC | train | 1ir2 | X-RAY DIFFRACTION | 1.84 | true | MVPQTETKAGAGFKAGVKDYRLTYYTPDYVVRDTDILAAFRMTPQPGVPPEECGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYDIEPVPGEDNQYIAYVAYPIDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPPAYVKTFVGPPHGIQVERDKLNKYGRGLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFVAEAIYKAQAETGEVKGHYLNATAGTCEEMMKRAVCAKELGVPIIMHDYLTGGFTANTSLAIYCRDNGLLLHIHRAMHAVIDRQRNHGIHFRVLAKALRMSGGDHLHSGTVVGKLEGEREVTLGFVDLMRDDYVEKDRSRGIYFTQDWCSMPGVMPVASGGIHVWHMPALVEIFGDDACLQFGGGTLGHPWGNAPGAAANRVALEACTQARNEGRDLAREGGDVIRSACKWSPELAAACEVWKEIKFEFDTIDKL | EA | 1.EA | O=C(O)[C@@](O)(COP(=O)(O)O)[C@H](O)[C@H](O)COP(=O)(O)O | CAP | 1.WC | true | false | 355.990967 | true | 2 | 2 |
1ira__1__1.B__1.C | train | 1ira | X-RAY DIFFRACTION | 2.7 | true | LEADKCKEREEKIILVSSANEIDVRPCPLNPNEHKGTITWYKDDSKTPVSTEQASRIHQHKEKLWFVPAKVEDSGHYYCVVRNSSYCLRIKISAKFVENEPNLCYNAQAIFKQKLPVAGDGGLVCPYMEFFKNENNELPKLQWYKDCKPLLLDNIHFSGVKDRLIVMNVAEKHRGNYTCHASYTYLGKQYPITRVIEFITLEENKPTRPVIVSPANETMEVDLGSQIQLICNVTGQLSDIAYWKWNGSVIDEDDPVLGEDYYSVENPANKRRSTLITVLNISEIESRFYKHPFTCFAKNTHGIDAAYIQLIYPVTNFQK | B | 1.B | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | NAG | 1.C | true | true | 221.089935 | false | 1 | 1 |
1ir3__1__1.A_1.B__1.B_1.C_1.D_1.E | train | 1ir3 | X-RAY DIFFRACTION | 1.9 | true | VFPSSVFVPDEWEVSREKITLLRELGQGSFGMVYEGNARDIIKGEAETRVAVKTVNESASLRERIEFLNEASVMKGFTCHHVVRLLGVVSKGQPTLVVMELMAHGDLKSYLRSLRPEAENNPGRPPPTLQEMIQMAAEIADGMAYLNAKKFVHRDLAARNCMVAHDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMAPESLKDGVFTTSSDMWSFGVVLWEITSLAEQPYQGLSNEQVLKFVMDGGYLDQPDNCPERVTDLMRMCWQFNPKMRPTFLEIVNLLKDDLHPSFPEVSFFHSEENK | A | 1.A | CSCC[C@@H](C=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)CN | GLY-ASP-TYR-MET-ASN-MET | 1.B | true | false | 713.251282 | false | 2 | 4 |
1ir3__1__1.A_1.B__1.B_1.C_1.D_1.E | train | 1ir3 | X-RAY DIFFRACTION | 1.9 | true | VFPSSVFVPDEWEVSREKITLLRELGQGSFGMVYEGNARDIIKGEAETRVAVKTVNESASLRERIEFLNEASVMKGFTCHHVVRLLGVVSKGQPTLVVMELMAHGDLKSYLRSLRPEAENNPGRPPPTLQEMIQMAAEIADGMAYLNAKKFVHRDLAARNCMVAHDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMAPESLKDGVFTTSSDMWSFGVVLWEITSLAEQPYQGLSNEQVLKFVMDGGYLDQPDNCPERVTDLMRMCWQFNPKMRPTFLEIVNLLKDDLHPSFPEVSFFHSEENK | A | 1.A | [Mg+2] | MG | 1.C | false | false | 23.983944 | false | 2 | 4 |
1ir3__1__1.A_1.B__1.B_1.C_1.D_1.E | train | 1ir3 | X-RAY DIFFRACTION | 1.9 | true | KKKLPATGDYMNMSPVGD | B | 1.B | [Mg+2] | MG | 1.C | false | false | 23.983944 | false | 2 | 4 |
1ir3__1__1.A_1.B__1.B_1.C_1.D_1.E | train | 1ir3 | X-RAY DIFFRACTION | 1.9 | true | VFPSSVFVPDEWEVSREKITLLRELGQGSFGMVYEGNARDIIKGEAETRVAVKTVNESASLRERIEFLNEASVMKGFTCHHVVRLLGVVSKGQPTLVVMELMAHGDLKSYLRSLRPEAENNPGRPPPTLQEMIQMAAEIADGMAYLNAKKFVHRDLAARNCMVAHDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMAPESLKDGVFTTSSDMWSFGVVLWEITSLAEQPYQGLSNEQVLKFVMDGGYLDQPDNCPERVTDLMRMCWQFNPKMRPTFLEIVNLLKDDLHPSFPEVSFFHSEENK | A | 1.A | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O | ANP | 1.E | true | false | 506.011719 | false | 2 | 4 |
1ir3__1__1.A_1.B__1.B_1.C_1.D_1.E | train | 1ir3 | X-RAY DIFFRACTION | 1.9 | true | KKKLPATGDYMNMSPVGD | B | 1.B | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O | ANP | 1.E | true | false | 506.011719 | false | 2 | 4 |
1ird__1__1.B__1.E_1.F | train | 1ird | X-RAY DIFFRACTION | 1.25 | 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.E | true | false | 616.177307 | false | 1 | 2 |
1ira__1__1.B__1.D | train | 1ira | X-RAY DIFFRACTION | 2.7 | true | LEADKCKEREEKIILVSSANEIDVRPCPLNPNEHKGTITWYKDDSKTPVSTEQASRIHQHKEKLWFVPAKVEDSGHYYCVVRNSSYCLRIKISAKFVENEPNLCYNAQAIFKQKLPVAGDGGLVCPYMEFFKNENNELPKLQWYKDCKPLLLDNIHFSGVKDRLIVMNVAEKHRGNYTCHASYTYLGKQYPITRVIEFITLEENKPTRPVIVSPANETMEVDLGSQIQLICNVTGQLSDIAYWKWNGSVIDEDDPVLGEDYYSVENPANKRRSTLITVLNISEIESRFYKHPFTCFAKNTHGIDAAYIQLIYPVTNFQK | B | 1.B | 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 |
1ir2__2__1.Q_1.Y__1.HC_1.IC | train | 1ir2 | X-RAY DIFFRACTION | 1.84 | true | MVPQTETKAGAGFKAGVKDYRLTYYTPDYVVRDTDILAAFRMTPQPGVPPEECGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYDIEPVPGEDNQYIAYVAYPIDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPPAYVKTFVGPPHGIQVERDKLNKYGRGLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFVAEAIYKAQAETGEVKGHYLNATAGTCEEMMKRAVCAKELGVPIIMHDYLTGGFTANTSLAIYCRDNGLLLHIHRAMHAVIDRQRNHGIHFRVLAKALRMSGGDHLHSGTVVGKLEGEREVTLGFVDLMRDDYVEKDRSRGIYFTQDWCSMPGVMPVASGGIHVWHMPALVEIFGDDACLQFGGGTLGHPWGNAPGAAANRVALEACTQARNEGRDLAREGGDVIRSACKWSPELAAACEVWKEIKFEFDTIDKL | Q | 1.Q | [Mg+2] | MG | 1.HC | false | false | 23.983944 | true | 2 | 2 |
1ir2__2__1.Q_1.Y__1.HC_1.IC | train | 1ir2 | X-RAY DIFFRACTION | 1.84 | true | MVPQTETKAGAGFKAGVKDYRLTYYTPDYVVRDTDILAAFRMTPQPGVPPEECGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYDIEPVPGEDNQYIAYVAYPIDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPPAYVKTFVGPPHGIQVERDKLNKYGRGLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFVAEAIYKAQAETGEVKGHYLNATAGTCEEMMKRAVCAKELGVPIIMHDYLTGGFTANTSLAIYCRDNGLLLHIHRAMHAVIDRQRNHGIHFRVLAKALRMSGGDHLHSGTVVGKLEGEREVTLGFVDLMRDDYVEKDRSRGIYFTQDWCSMPGVMPVASGGIHVWHMPALVEIFGDDACLQFGGGTLGHPWGNAPGAAANRVALEACTQARNEGRDLAREGGDVIRSACKWSPELAAACEVWKEIKFEFDTIDKL | Q | 1.Q | O=C(O)[C@@](O)(COP(=O)(O)O)[C@H](O)[C@H](O)COP(=O)(O)O | CAP | 1.IC | true | false | 355.990967 | true | 2 | 2 |
1irc__1__1.A__1.B_1.C | train | 1irc | X-RAY DIFFRACTION | 2.17 | true | MVLSEGEWQLVLHVWAKVEADVAGHGQDILIRLFKSHPETLEKFDRFKHLKTEAEMKASEDLKKHGVTVLTALGAILKKKGHHEAELKPLAQSGATKHKIPIKYLEFISEAIIHVLHSRHPGDFGADAQGAMNKALELFRKDIAAKYKELGYQG | 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.B | true | false | 616.177307 | false | 1 | 2 |
1ird__1__1.A__1.C_1.D | train | 1ird | X-RAY DIFFRACTION | 1.25 | 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.C | true | false | 616.177307 | false | 1 | 2 |
1ira__1__1.B__1.F | train | 1ira | X-RAY DIFFRACTION | 2.7 | true | LEADKCKEREEKIILVSSANEIDVRPCPLNPNEHKGTITWYKDDSKTPVSTEQASRIHQHKEKLWFVPAKVEDSGHYYCVVRNSSYCLRIKISAKFVENEPNLCYNAQAIFKQKLPVAGDGGLVCPYMEFFKNENNELPKLQWYKDCKPLLLDNIHFSGVKDRLIVMNVAEKHRGNYTCHASYTYLGKQYPITRVIEFITLEENKPTRPVIVSPANETMEVDLGSQIQLICNVTGQLSDIAYWKWNGSVIDEDDPVLGEDYYSVENPANKRRSTLITVLNISEIESRFYKHPFTCFAKNTHGIDAAYIQLIYPVTNFQK | B | 1.B | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | NAG | 1.F | true | true | 221.089935 | false | 1 | 1 |
1is0__2__1.B__1.D | train | 1is0 | X-RAY DIFFRACTION | 1.9 | true | QAEEWYFGKITRRESERLLLNPENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFSSLQQLVAYYSKHADGLCHRLTNVCPTSK | B | 1.B | CC[C@H](C)[C@@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]1[C@H](C(=O)NC)[C@@H]1c1ccc(OP(=O)(O)O)cc1 | AY0-GLU-GLU-ILE | 1.D | true | false | 672.240784 | false | 1 | 1 |
1is0__1__1.A__1.C | train | 1is0 | X-RAY DIFFRACTION | 1.9 | true | QAEEWYFGKITRRESERLLLNPENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFSSLQQLVAYYSKHADGLCHRLTNVCPTSK | A | 1.A | CC[C@H](C)[C@@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]1[C@H](C(=O)NC)[C@@H]1c1ccc(OP(=O)(O)O)cc1 | AY0-GLU-GLU-ILE | 1.C | true | false | 672.240784 | false | 1 | 1 |
1ird__1__2.B__2.E_2.F | train | 1ird | X-RAY DIFFRACTION | 1.25 | true | VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH | B | 2.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 | 2.E | true | false | 616.177307 | false | 1 | 2 |
1ira__1__1.B__1.E | train | 1ira | X-RAY DIFFRACTION | 2.7 | true | LEADKCKEREEKIILVSSANEIDVRPCPLNPNEHKGTITWYKDDSKTPVSTEQASRIHQHKEKLWFVPAKVEDSGHYYCVVRNSSYCLRIKISAKFVENEPNLCYNAQAIFKQKLPVAGDGGLVCPYMEFFKNENNELPKLQWYKDCKPLLLDNIHFSGVKDRLIVMNVAEKHRGNYTCHASYTYLGKQYPITRVIEFITLEENKPTRPVIVSPANETMEVDLGSQIQLICNVTGQLSDIAYWKWNGSVIDEDDPVLGEDYYSVENPANKRRSTLITVLNISEIESRFYKHPFTCFAKNTHGIDAAYIQLIYPVTNFQK | B | 1.B | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | NAG | 1.E | true | true | 221.089935 | false | 1 | 1 |
1ird__1__2.A__2.C_2.D | train | 1ird | X-RAY DIFFRACTION | 1.25 | true | VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR | A | 2.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 | 2.C | true | false | 616.177307 | false | 1 | 2 |
1is7__1__1.A_1.K_1.L__1.V | train | 1is7 | X-RAY DIFFRACTION | 2.8 | true | GFPERELPRPGASRPAEKSRPPEAKGAQPADAWKAGRPRSEEDNELNLPNLAAAYSSILRSLGEDPQRQGLLKTPWRAATAMQFFTKGYQETISDVLNDAIFDEDHDEMVIVKDIDMFSMCEHHLVPFVGRVHIGYLPNKQVLGLSKLARIVEIYSRRLQVQERLTKQIAVAITEALQPAGVGVVIEATHMCMVMRGVQKMNSKTVTSTMLGVFREDPKTREEFLTLIRS | A | 1.A | N[C@@H](Cc1ccccc1)C(=O)O | PHE | 1.V | true | false | 165.078979 | true | 3 | 1 |
1is7__1__1.A_1.K_1.L__1.V | train | 1is7 | X-RAY DIFFRACTION | 2.8 | true | MPYLLISTQIRMEVGPTMVGDEHSDPELMQQLGASKRRVLGNNFYEYYVNDPPRIVLDKLECRGFRVLSMTGVGQTLVWCLHKE | K | 1.K | N[C@@H](Cc1ccccc1)C(=O)O | PHE | 1.V | true | false | 165.078979 | true | 3 | 1 |
1is7__1__1.F_1.P_1.Q__1.FA | train | 1is7 | X-RAY DIFFRACTION | 2.8 | true | GFPERELPRPGASRPAEKSRPPEAKGAQPADAWKAGRPRSEEDNELNLPNLAAAYSSILRSLGEDPQRQGLLKTPWRAATAMQFFTKGYQETISDVLNDAIFDEDHDEMVIVKDIDMFSMCEHHLVPFVGRVHIGYLPNKQVLGLSKLARIVEIYSRRLQVQERLTKQIAVAITEALQPAGVGVVIEATHMCMVMRGVQKMNSKTVTSTMLGVFREDPKTREEFLTLIRS | F | 1.F | N[C@@H](Cc1ccccc1)C(=O)O | PHE | 1.FA | true | false | 165.078979 | true | 3 | 1 |
1is7__1__1.F_1.P_1.Q__1.FA | train | 1is7 | X-RAY DIFFRACTION | 2.8 | true | MPYLLISTQIRMEVGPTMVGDEHSDPELMQQLGASKRRVLGNNFYEYYVNDPPRIVLDKLECRGFRVLSMTGVGQTLVWCLHKE | P | 1.P | N[C@@H](Cc1ccccc1)C(=O)O | PHE | 1.FA | true | false | 165.078979 | true | 3 | 1 |
1is7__1__1.G_1.Q_1.R__1.IA | train | 1is7 | X-RAY DIFFRACTION | 2.8 | true | GFPERELPRPGASRPAEKSRPPEAKGAQPADAWKAGRPRSEEDNELNLPNLAAAYSSILRSLGEDPQRQGLLKTPWRAATAMQFFTKGYQETISDVLNDAIFDEDHDEMVIVKDIDMFSMCEHHLVPFVGRVHIGYLPNKQVLGLSKLARIVEIYSRRLQVQERLTKQIAVAITEALQPAGVGVVIEATHMCMVMRGVQKMNSKTVTSTMLGVFREDPKTREEFLTLIRS | G | 1.G | N[C@@H](Cc1ccccc1)C(=O)O | PHE | 1.IA | true | false | 165.078979 | true | 3 | 1 |
1is7__1__1.G_1.Q_1.R__1.IA | train | 1is7 | X-RAY DIFFRACTION | 2.8 | true | MPYLLISTQIRMEVGPTMVGDEHSDPELMQQLGASKRRVLGNNFYEYYVNDPPRIVLDKLECRGFRVLSMTGVGQTLVWCLHKE | Q | 1.Q | N[C@@H](Cc1ccccc1)C(=O)O | PHE | 1.IA | true | false | 165.078979 | true | 3 | 1 |
1is7__1__1.C_1.M_1.N__1.Z | train | 1is7 | X-RAY DIFFRACTION | 2.8 | true | GFPERELPRPGASRPAEKSRPPEAKGAQPADAWKAGRPRSEEDNELNLPNLAAAYSSILRSLGEDPQRQGLLKTPWRAATAMQFFTKGYQETISDVLNDAIFDEDHDEMVIVKDIDMFSMCEHHLVPFVGRVHIGYLPNKQVLGLSKLARIVEIYSRRLQVQERLTKQIAVAITEALQPAGVGVVIEATHMCMVMRGVQKMNSKTVTSTMLGVFREDPKTREEFLTLIRS | C | 1.C | N[C@@H](Cc1ccccc1)C(=O)O | PHE | 1.Z | true | false | 165.078979 | true | 3 | 1 |
1is7__1__1.C_1.M_1.N__1.Z | train | 1is7 | X-RAY DIFFRACTION | 2.8 | true | MPYLLISTQIRMEVGPTMVGDEHSDPELMQQLGASKRRVLGNNFYEYYVNDPPRIVLDKLECRGFRVLSMTGVGQTLVWCLHKE | M | 1.M | N[C@@H](Cc1ccccc1)C(=O)O | PHE | 1.Z | true | false | 165.078979 | true | 3 | 1 |
1is7__1__1.H_1.R_1.S__1.JA | train | 1is7 | X-RAY DIFFRACTION | 2.8 | true | GFPERELPRPGASRPAEKSRPPEAKGAQPADAWKAGRPRSEEDNELNLPNLAAAYSSILRSLGEDPQRQGLLKTPWRAATAMQFFTKGYQETISDVLNDAIFDEDHDEMVIVKDIDMFSMCEHHLVPFVGRVHIGYLPNKQVLGLSKLARIVEIYSRRLQVQERLTKQIAVAITEALQPAGVGVVIEATHMCMVMRGVQKMNSKTVTSTMLGVFREDPKTREEFLTLIRS | H | 1.H | N[C@@H](Cc1ccccc1)C(=O)O | PHE | 1.JA | true | false | 165.078979 | true | 3 | 1 |
1is7__1__1.H_1.R_1.S__1.JA | train | 1is7 | X-RAY DIFFRACTION | 2.8 | true | MPYLLISTQIRMEVGPTMVGDEHSDPELMQQLGASKRRVLGNNFYEYYVNDPPRIVLDKLECRGFRVLSMTGVGQTLVWCLHKE | R | 1.R | N[C@@H](Cc1ccccc1)C(=O)O | PHE | 1.JA | true | false | 165.078979 | true | 3 | 1 |
1is7__1__1.D_1.N_1.O__1.BA | train | 1is7 | X-RAY DIFFRACTION | 2.8 | true | GFPERELPRPGASRPAEKSRPPEAKGAQPADAWKAGRPRSEEDNELNLPNLAAAYSSILRSLGEDPQRQGLLKTPWRAATAMQFFTKGYQETISDVLNDAIFDEDHDEMVIVKDIDMFSMCEHHLVPFVGRVHIGYLPNKQVLGLSKLARIVEIYSRRLQVQERLTKQIAVAITEALQPAGVGVVIEATHMCMVMRGVQKMNSKTVTSTMLGVFREDPKTREEFLTLIRS | D | 1.D | N[C@@H](Cc1ccccc1)C(=O)O | PHE | 1.BA | true | false | 165.078979 | true | 3 | 1 |
1is7__1__1.D_1.N_1.O__1.BA | train | 1is7 | X-RAY DIFFRACTION | 2.8 | true | MPYLLISTQIRMEVGPTMVGDEHSDPELMQQLGASKRRVLGNNFYEYYVNDPPRIVLDKLECRGFRVLSMTGVGQTLVWCLHKE | N | 1.N | N[C@@H](Cc1ccccc1)C(=O)O | PHE | 1.BA | true | false | 165.078979 | true | 3 | 1 |
1is7__1__1.J_1.P_1.T__1.NA | train | 1is7 | X-RAY DIFFRACTION | 2.8 | true | GFPERELPRPGASRPAEKSRPPEAKGAQPADAWKAGRPRSEEDNELNLPNLAAAYSSILRSLGEDPQRQGLLKTPWRAATAMQFFTKGYQETISDVLNDAIFDEDHDEMVIVKDIDMFSMCEHHLVPFVGRVHIGYLPNKQVLGLSKLARIVEIYSRRLQVQERLTKQIAVAITEALQPAGVGVVIEATHMCMVMRGVQKMNSKTVTSTMLGVFREDPKTREEFLTLIRS | J | 1.J | N[C@@H](Cc1ccccc1)C(=O)O | PHE | 1.NA | true | false | 165.078979 | true | 3 | 1 |
1is7__1__1.J_1.P_1.T__1.NA | train | 1is7 | X-RAY DIFFRACTION | 2.8 | true | MPYLLISTQIRMEVGPTMVGDEHSDPELMQQLGASKRRVLGNNFYEYYVNDPPRIVLDKLECRGFRVLSMTGVGQTLVWCLHKE | P | 1.P | N[C@@H](Cc1ccccc1)C(=O)O | PHE | 1.NA | true | false | 165.078979 | true | 3 | 1 |
1is7__1__1.B_1.L_1.M__1.X | train | 1is7 | X-RAY DIFFRACTION | 2.8 | true | GFPERELPRPGASRPAEKSRPPEAKGAQPADAWKAGRPRSEEDNELNLPNLAAAYSSILRSLGEDPQRQGLLKTPWRAATAMQFFTKGYQETISDVLNDAIFDEDHDEMVIVKDIDMFSMCEHHLVPFVGRVHIGYLPNKQVLGLSKLARIVEIYSRRLQVQERLTKQIAVAITEALQPAGVGVVIEATHMCMVMRGVQKMNSKTVTSTMLGVFREDPKTREEFLTLIRS | B | 1.B | N[C@@H](Cc1ccccc1)C(=O)O | PHE | 1.X | true | false | 165.078979 | true | 3 | 1 |
1is7__1__1.B_1.L_1.M__1.X | train | 1is7 | X-RAY DIFFRACTION | 2.8 | true | MPYLLISTQIRMEVGPTMVGDEHSDPELMQQLGASKRRVLGNNFYEYYVNDPPRIVLDKLECRGFRVLSMTGVGQTLVWCLHKE | L | 1.L | N[C@@H](Cc1ccccc1)C(=O)O | PHE | 1.X | true | false | 165.078979 | true | 3 | 1 |
1is8__1__1.G_1.Q_1.R__1.RA | train | 1is8 | X-RAY DIFFRACTION | 2.7 | true | GFPERELPRPGASRPAEKSRPPEAKGAQPADAWKAGRPRSEEDNELNLPNLAAAYSSILRSLGEDPQRQGLLKTPWRAATAMQFFTKGYQETISDVLNDAIFDEDHDEMVIVKDIDMFSMCEHHLVPFVGRVHIGYLPNKQVLGLSKLARIVEIYSRRLQVQERLTKQIAVAITEALQPAGVGVVIEATHMCMVMRGVQKMNSKTVTSTMLGVFREDPKTREEFLTLIRS | G | 1.G | N[C@@H](Cc1ccccc1)C(=O)O | PHE | 1.RA | true | false | 165.078979 | true | 3 | 1 |
1is8__1__1.G_1.Q_1.R__1.RA | train | 1is8 | X-RAY DIFFRACTION | 2.7 | true | MPYLLISTQIRMEVGPTMVGDEHSDPELMQQLGASKRRVLGNNFYEYYVNDPPRIVLDKLECRGFRVLSMTGVGQTLVWCLHKE | Q | 1.Q | N[C@@H](Cc1ccccc1)C(=O)O | PHE | 1.RA | true | false | 165.078979 | true | 3 | 1 |
1is8__1__1.D_1.N_1.O__1.LA | train | 1is8 | X-RAY DIFFRACTION | 2.7 | true | GFPERELPRPGASRPAEKSRPPEAKGAQPADAWKAGRPRSEEDNELNLPNLAAAYSSILRSLGEDPQRQGLLKTPWRAATAMQFFTKGYQETISDVLNDAIFDEDHDEMVIVKDIDMFSMCEHHLVPFVGRVHIGYLPNKQVLGLSKLARIVEIYSRRLQVQERLTKQIAVAITEALQPAGVGVVIEATHMCMVMRGVQKMNSKTVTSTMLGVFREDPKTREEFLTLIRS | D | 1.D | N[C@@H](Cc1ccccc1)C(=O)O | PHE | 1.LA | true | false | 165.078979 | true | 3 | 1 |
1is8__1__1.D_1.N_1.O__1.LA | train | 1is8 | X-RAY DIFFRACTION | 2.7 | true | MPYLLISTQIRMEVGPTMVGDEHSDPELMQQLGASKRRVLGNNFYEYYVNDPPRIVLDKLECRGFRVLSMTGVGQTLVWCLHKE | N | 1.N | N[C@@H](Cc1ccccc1)C(=O)O | PHE | 1.LA | true | false | 165.078979 | true | 3 | 1 |
1isr__1__1.A__1.B | train | 1isr | X-RAY DIFFRACTION | 4 | true | SSQRSVARMDGDVIIGALFSVHHQPPAEKVPERKCGEIREQYGIQRVEAMFHTLDKINADPVLLPNITLGSEIRDSCWHSSVALEQSIEFIRDSLISIRDEKDGLNRCLPDGQTLPPGRTKKPIAGVIGPGSSSVAIQVQNLLQLFDIPQIAYSATSIDLSDKTLYKYFLRVVPSDTLQARAMLDIVKRYNWTYVSAVHTEGNYGESGMDAFKELAAQEGLCIAHSDKIYSNAGEKSFDRLLRKLRERLPKARVVVCFCEGMTVRGLLSAMRRLGVVGEFSLIGSDGWADRDEVIEGYEVEANGGITIKLQSPEVRSFDDYFLKLRLDTNTRNPWFPEFWQHRFQCRLPGHLLENPNFKKVCTGNESLEENYVQDSKMGFVINAIYAMAHGLQNMHHALCPGHVGLCDAMKPIDGRKLLDFLIKSSFVGVSGEEVWFDEKGDAPGRYDIMNLQYTEANRYDYVHVGTWHEGVLNIDDYKIQMNKSGMVRS | A | 1.A | N[C@@H](CCC(=O)O)C(=O)O | GLU | 1.B | true | false | 147.053162 | false | 1 | 1 |
1is8__1__1.B_1.L_1.M__1.IA | train | 1is8 | X-RAY DIFFRACTION | 2.7 | true | GFPERELPRPGASRPAEKSRPPEAKGAQPADAWKAGRPRSEEDNELNLPNLAAAYSSILRSLGEDPQRQGLLKTPWRAATAMQFFTKGYQETISDVLNDAIFDEDHDEMVIVKDIDMFSMCEHHLVPFVGRVHIGYLPNKQVLGLSKLARIVEIYSRRLQVQERLTKQIAVAITEALQPAGVGVVIEATHMCMVMRGVQKMNSKTVTSTMLGVFREDPKTREEFLTLIRS | B | 1.B | N[C@@H](Cc1ccccc1)C(=O)O | PHE | 1.IA | true | false | 165.078979 | true | 3 | 1 |
1is8__1__1.B_1.L_1.M__1.IA | train | 1is8 | X-RAY DIFFRACTION | 2.7 | true | MPYLLISTQIRMEVGPTMVGDEHSDPELMQQLGASKRRVLGNNFYEYYVNDPPRIVLDKLECRGFRVLSMTGVGQTLVWCLHKE | L | 1.L | N[C@@H](Cc1ccccc1)C(=O)O | PHE | 1.IA | true | false | 165.078979 | true | 3 | 1 |
1is8__1__1.I_1.S_1.T__1.VA | train | 1is8 | X-RAY DIFFRACTION | 2.7 | true | GFPERELPRPGASRPAEKSRPPEAKGAQPADAWKAGRPRSEEDNELNLPNLAAAYSSILRSLGEDPQRQGLLKTPWRAATAMQFFTKGYQETISDVLNDAIFDEDHDEMVIVKDIDMFSMCEHHLVPFVGRVHIGYLPNKQVLGLSKLARIVEIYSRRLQVQERLTKQIAVAITEALQPAGVGVVIEATHMCMVMRGVQKMNSKTVTSTMLGVFREDPKTREEFLTLIRS | I | 1.I | N[C@@H](Cc1ccccc1)C(=O)O | PHE | 1.VA | true | false | 165.078979 | true | 3 | 1 |
1is8__1__1.I_1.S_1.T__1.VA | train | 1is8 | X-RAY DIFFRACTION | 2.7 | true | MPYLLISTQIRMEVGPTMVGDEHSDPELMQQLGASKRRVLGNNFYEYYVNDPPRIVLDKLECRGFRVLSMTGVGQTLVWCLHKE | S | 1.S | N[C@@H](Cc1ccccc1)C(=O)O | PHE | 1.VA | true | false | 165.078979 | true | 3 | 1 |
1is7__1__1.I_1.S_1.T__1.LA | train | 1is7 | X-RAY DIFFRACTION | 2.8 | true | GFPERELPRPGASRPAEKSRPPEAKGAQPADAWKAGRPRSEEDNELNLPNLAAAYSSILRSLGEDPQRQGLLKTPWRAATAMQFFTKGYQETISDVLNDAIFDEDHDEMVIVKDIDMFSMCEHHLVPFVGRVHIGYLPNKQVLGLSKLARIVEIYSRRLQVQERLTKQIAVAITEALQPAGVGVVIEATHMCMVMRGVQKMNSKTVTSTMLGVFREDPKTREEFLTLIRS | I | 1.I | N[C@@H](Cc1ccccc1)C(=O)O | PHE | 1.LA | true | false | 165.078979 | true | 3 | 1 |
1is7__1__1.I_1.S_1.T__1.LA | train | 1is7 | X-RAY DIFFRACTION | 2.8 | true | MPYLLISTQIRMEVGPTMVGDEHSDPELMQQLGASKRRVLGNNFYEYYVNDPPRIVLDKLECRGFRVLSMTGVGQTLVWCLHKE | S | 1.S | N[C@@H](Cc1ccccc1)C(=O)O | PHE | 1.LA | true | false | 165.078979 | true | 3 | 1 |
1is8__1__1.A_1.K_1.L__1.FA | train | 1is8 | X-RAY DIFFRACTION | 2.7 | true | GFPERELPRPGASRPAEKSRPPEAKGAQPADAWKAGRPRSEEDNELNLPNLAAAYSSILRSLGEDPQRQGLLKTPWRAATAMQFFTKGYQETISDVLNDAIFDEDHDEMVIVKDIDMFSMCEHHLVPFVGRVHIGYLPNKQVLGLSKLARIVEIYSRRLQVQERLTKQIAVAITEALQPAGVGVVIEATHMCMVMRGVQKMNSKTVTSTMLGVFREDPKTREEFLTLIRS | A | 1.A | N[C@@H](Cc1ccccc1)C(=O)O | PHE | 1.FA | true | false | 165.078979 | true | 3 | 1 |
1is8__1__1.A_1.K_1.L__1.FA | train | 1is8 | X-RAY DIFFRACTION | 2.7 | true | MPYLLISTQIRMEVGPTMVGDEHSDPELMQQLGASKRRVLGNNFYEYYVNDPPRIVLDKLECRGFRVLSMTGVGQTLVWCLHKE | K | 1.K | N[C@@H](Cc1ccccc1)C(=O)O | PHE | 1.FA | true | false | 165.078979 | true | 3 | 1 |
1is8__1__1.H_1.R_1.S__1.TA | train | 1is8 | X-RAY DIFFRACTION | 2.7 | true | GFPERELPRPGASRPAEKSRPPEAKGAQPADAWKAGRPRSEEDNELNLPNLAAAYSSILRSLGEDPQRQGLLKTPWRAATAMQFFTKGYQETISDVLNDAIFDEDHDEMVIVKDIDMFSMCEHHLVPFVGRVHIGYLPNKQVLGLSKLARIVEIYSRRLQVQERLTKQIAVAITEALQPAGVGVVIEATHMCMVMRGVQKMNSKTVTSTMLGVFREDPKTREEFLTLIRS | H | 1.H | N[C@@H](Cc1ccccc1)C(=O)O | PHE | 1.TA | true | false | 165.078979 | true | 3 | 1 |
1is8__1__1.H_1.R_1.S__1.TA | train | 1is8 | X-RAY DIFFRACTION | 2.7 | true | MPYLLISTQIRMEVGPTMVGDEHSDPELMQQLGASKRRVLGNNFYEYYVNDPPRIVLDKLECRGFRVLSMTGVGQTLVWCLHKE | R | 1.R | N[C@@H](Cc1ccccc1)C(=O)O | PHE | 1.TA | true | false | 165.078979 | true | 3 | 1 |
1is7__1__1.E_1.K_1.O__1.DA | train | 1is7 | X-RAY DIFFRACTION | 2.8 | true | GFPERELPRPGASRPAEKSRPPEAKGAQPADAWKAGRPRSEEDNELNLPNLAAAYSSILRSLGEDPQRQGLLKTPWRAATAMQFFTKGYQETISDVLNDAIFDEDHDEMVIVKDIDMFSMCEHHLVPFVGRVHIGYLPNKQVLGLSKLARIVEIYSRRLQVQERLTKQIAVAITEALQPAGVGVVIEATHMCMVMRGVQKMNSKTVTSTMLGVFREDPKTREEFLTLIRS | E | 1.E | N[C@@H](Cc1ccccc1)C(=O)O | PHE | 1.DA | true | false | 165.078979 | true | 3 | 1 |
1is7__1__1.E_1.K_1.O__1.DA | train | 1is7 | X-RAY DIFFRACTION | 2.8 | true | MPYLLISTQIRMEVGPTMVGDEHSDPELMQQLGASKRRVLGNNFYEYYVNDPPRIVLDKLECRGFRVLSMTGVGQTLVWCLHKE | K | 1.K | N[C@@H](Cc1ccccc1)C(=O)O | PHE | 1.DA | true | false | 165.078979 | true | 3 | 1 |
1isr__1__2.A__2.B | train | 1isr | X-RAY DIFFRACTION | 4 | true | SSQRSVARMDGDVIIGALFSVHHQPPAEKVPERKCGEIREQYGIQRVEAMFHTLDKINADPVLLPNITLGSEIRDSCWHSSVALEQSIEFIRDSLISIRDEKDGLNRCLPDGQTLPPGRTKKPIAGVIGPGSSSVAIQVQNLLQLFDIPQIAYSATSIDLSDKTLYKYFLRVVPSDTLQARAMLDIVKRYNWTYVSAVHTEGNYGESGMDAFKELAAQEGLCIAHSDKIYSNAGEKSFDRLLRKLRERLPKARVVVCFCEGMTVRGLLSAMRRLGVVGEFSLIGSDGWADRDEVIEGYEVEANGGITIKLQSPEVRSFDDYFLKLRLDTNTRNPWFPEFWQHRFQCRLPGHLLENPNFKKVCTGNESLEENYVQDSKMGFVINAIYAMAHGLQNMHHALCPGHVGLCDAMKPIDGRKLLDFLIKSSFVGVSGEEVWFDEKGDAPGRYDIMNLQYTEANRYDYVHVGTWHEGVLNIDDYKIQMNKSGMVRS | A | 2.A | N[C@@H](CCC(=O)O)C(=O)O | GLU | 2.B | true | false | 147.053162 | false | 1 | 1 |
1is8__1__1.C_1.M_1.N__1.KA | train | 1is8 | X-RAY DIFFRACTION | 2.7 | true | GFPERELPRPGASRPAEKSRPPEAKGAQPADAWKAGRPRSEEDNELNLPNLAAAYSSILRSLGEDPQRQGLLKTPWRAATAMQFFTKGYQETISDVLNDAIFDEDHDEMVIVKDIDMFSMCEHHLVPFVGRVHIGYLPNKQVLGLSKLARIVEIYSRRLQVQERLTKQIAVAITEALQPAGVGVVIEATHMCMVMRGVQKMNSKTVTSTMLGVFREDPKTREEFLTLIRS | C | 1.C | N[C@@H](Cc1ccccc1)C(=O)O | PHE | 1.KA | true | false | 165.078979 | true | 3 | 1 |
1is8__1__1.C_1.M_1.N__1.KA | train | 1is8 | X-RAY DIFFRACTION | 2.7 | true | MPYLLISTQIRMEVGPTMVGDEHSDPELMQQLGASKRRVLGNNFYEYYVNDPPRIVLDKLECRGFRVLSMTGVGQTLVWCLHKE | M | 1.M | N[C@@H](Cc1ccccc1)C(=O)O | PHE | 1.KA | true | false | 165.078979 | true | 3 | 1 |
1is8__1__1.F_1.P_1.Q__1.PA | train | 1is8 | X-RAY DIFFRACTION | 2.7 | true | GFPERELPRPGASRPAEKSRPPEAKGAQPADAWKAGRPRSEEDNELNLPNLAAAYSSILRSLGEDPQRQGLLKTPWRAATAMQFFTKGYQETISDVLNDAIFDEDHDEMVIVKDIDMFSMCEHHLVPFVGRVHIGYLPNKQVLGLSKLARIVEIYSRRLQVQERLTKQIAVAITEALQPAGVGVVIEATHMCMVMRGVQKMNSKTVTSTMLGVFREDPKTREEFLTLIRS | F | 1.F | N[C@@H](Cc1ccccc1)C(=O)O | PHE | 1.PA | true | false | 165.078979 | true | 3 | 1 |
1is8__1__1.F_1.P_1.Q__1.PA | train | 1is8 | X-RAY DIFFRACTION | 2.7 | true | MPYLLISTQIRMEVGPTMVGDEHSDPELMQQLGASKRRVLGNNFYEYYVNDPPRIVLDKLECRGFRVLSMTGVGQTLVWCLHKE | P | 1.P | N[C@@H](Cc1ccccc1)C(=O)O | PHE | 1.PA | true | false | 165.078979 | true | 3 | 1 |
1is8__1__1.E_1.K_1.O__1.NA | train | 1is8 | X-RAY DIFFRACTION | 2.7 | true | GFPERELPRPGASRPAEKSRPPEAKGAQPADAWKAGRPRSEEDNELNLPNLAAAYSSILRSLGEDPQRQGLLKTPWRAATAMQFFTKGYQETISDVLNDAIFDEDHDEMVIVKDIDMFSMCEHHLVPFVGRVHIGYLPNKQVLGLSKLARIVEIYSRRLQVQERLTKQIAVAITEALQPAGVGVVIEATHMCMVMRGVQKMNSKTVTSTMLGVFREDPKTREEFLTLIRS | E | 1.E | N[C@@H](Cc1ccccc1)C(=O)O | PHE | 1.NA | true | false | 165.078979 | true | 3 | 1 |
1is8__1__1.E_1.K_1.O__1.NA | train | 1is8 | X-RAY DIFFRACTION | 2.7 | true | MPYLLISTQIRMEVGPTMVGDEHSDPELMQQLGASKRRVLGNNFYEYYVNDPPRIVLDKLECRGFRVLSMTGVGQTLVWCLHKE | K | 1.K | N[C@@H](Cc1ccccc1)C(=O)O | PHE | 1.NA | true | false | 165.078979 | true | 3 | 1 |
1is8__1__1.J_1.P_1.T__1.XA | train | 1is8 | X-RAY DIFFRACTION | 2.7 | true | GFPERELPRPGASRPAEKSRPPEAKGAQPADAWKAGRPRSEEDNELNLPNLAAAYSSILRSLGEDPQRQGLLKTPWRAATAMQFFTKGYQETISDVLNDAIFDEDHDEMVIVKDIDMFSMCEHHLVPFVGRVHIGYLPNKQVLGLSKLARIVEIYSRRLQVQERLTKQIAVAITEALQPAGVGVVIEATHMCMVMRGVQKMNSKTVTSTMLGVFREDPKTREEFLTLIRS | J | 1.J | N[C@@H](Cc1ccccc1)C(=O)O | PHE | 1.XA | true | false | 165.078979 | true | 3 | 1 |
1is8__1__1.J_1.P_1.T__1.XA | train | 1is8 | X-RAY DIFFRACTION | 2.7 | true | MPYLLISTQIRMEVGPTMVGDEHSDPELMQQLGASKRRVLGNNFYEYYVNDPPRIVLDKLECRGFRVLSMTGVGQTLVWCLHKE | P | 1.P | N[C@@H](Cc1ccccc1)C(=O)O | PHE | 1.XA | true | false | 165.078979 | true | 3 | 1 |
1it2__1__1.A__1.C | train | 1it2 | X-RAY DIFFRACTION | 1.6 | true | PIIDQGPLPTLTDGDKKAINKIWPKIYKEYEQYSLNILLRFLKCFPQAQASFPKFSTKKSNLEQDPEVKHQAVVIFNKVNEIINSMDNQEEIIKSLKDLSQKHKTVFKVDSIWFKELSSIFVSTIDGGAEFEKLFSIICILLRSAY | 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.C | true | false | 616.177307 | false | 1 | 1 |
1iss__1__1.B__1.D | train | 1iss | X-RAY DIFFRACTION | 3.3 | true | SSQRSVARMDGDVIIGALFSVHHQPPAEKVPERKCGEIREQYGIQRVEAMFHTLDKINADPVLLPNITLGSEIRDSCWHSSVALEQSIEFIRDSLISIRDEKDGLNRCLPDGQTLPPGRTKKPIAGVIGPGSSSVAIQVQNLLQLFDIPQIAYSATSIDLSDKTLYKYFLRVVPSDTLQARAMLDIVKRYNWTYVSAVHTEGNYGESGMDAFKELAAQEGLCIAHSDKIYSNAGEKSFDRLLRKLRERLPKARVVVCFCEGMTVRGLLSAMRRLGVVGEFSLIGSDGWADRDEVIEGYEVEANGGITIKLQSPEVRSFDDYFLKLRLDTNTRNPWFPEFWQHRFQCRLPGHLLENPNFKKVCTGNESLEENYVQDSKMGFVINAIYAMAHGLQNMHHALCPGHVGLCDAMKPIDGRKLLDFLIKSSFVGVSGEEVWFDEKGDAPGRYDIMNLQYTEANRYDYVHVGTWHEGVLNIDDYKIQMNKSGMVRS | B | 1.B | C[C@@](N)(C(=O)O)c1ccc(C(=O)O)cc1 | MCG | 1.D | true | false | 209.068802 | false | 1 | 1 |
1it3__2__1.B__1.G_1.H | train | 1it3 | X-RAY DIFFRACTION | 2.1 | true | PIIDQGPLPTLTDGDKKAINKIWPKIYKEYEQYSLNILLRFLKCFPQAQASFPKFSTKKSNLEQDPEVKHQAVVIFNKVNEIINSMDNQEEIIKSLKDLSQKHKTVFKVDSIWFKELSSIFVSTIDGGAEFEKLFSIICILLRSAY | 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 | 2 |
1iss__1__1.A__1.C | train | 1iss | X-RAY DIFFRACTION | 3.3 | true | SSQRSVARMDGDVIIGALFSVHHQPPAEKVPERKCGEIREQYGIQRVEAMFHTLDKINADPVLLPNITLGSEIRDSCWHSSVALEQSIEFIRDSLISIRDEKDGLNRCLPDGQTLPPGRTKKPIAGVIGPGSSSVAIQVQNLLQLFDIPQIAYSATSIDLSDKTLYKYFLRVVPSDTLQARAMLDIVKRYNWTYVSAVHTEGNYGESGMDAFKELAAQEGLCIAHSDKIYSNAGEKSFDRLLRKLRERLPKARVVVCFCEGMTVRGLLSAMRRLGVVGEFSLIGSDGWADRDEVIEGYEVEANGGITIKLQSPEVRSFDDYFLKLRLDTNTRNPWFPEFWQHRFQCRLPGHLLENPNFKKVCTGNESLEENYVQDSKMGFVINAIYAMAHGLQNMHHALCPGHVGLCDAMKPIDGRKLLDFLIKSSFVGVSGEEVWFDEKGDAPGRYDIMNLQYTEANRYDYVHVGTWHEGVLNIDDYKIQMNKSGMVRS | A | 1.A | C[C@@](N)(C(=O)O)c1ccc(C(=O)O)cc1 | MCG | 1.C | true | false | 209.068802 | false | 1 | 1 |
1it3__1__1.A__1.E_1.F | train | 1it3 | X-RAY DIFFRACTION | 2.1 | true | PIIDQGPLPTLTDGDKKAINKIWPKIYKEYEQYSLNILLRFLKCFPQAQASFPKFSTKKSNLEQDPEVKHQAVVIFNKVNEIINSMDNQEEIIKSLKDLSQKHKTVFKVDSIWFKELSSIFVSTIDGGAEFEKLFSIICILLRSAY | 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 |
1it2__2__1.B__1.D | train | 1it2 | X-RAY DIFFRACTION | 1.6 | true | PIIDQGPLPTLTDGDKKAINKIWPKIYKEYEQYSLNILLRFLKCFPQAQASFPKFSTKKSNLEQDPEVKHQAVVIFNKVNEIINSMDNQEEIIKSLKDLSQKHKTVFKVDSIWFKELSSIFVSTIDGGAEFEKLFSIICILLRSAY | 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.D | true | false | 616.177307 | false | 1 | 1 |
1it3__3__1.C__1.I_1.J | train | 1it3 | X-RAY DIFFRACTION | 2.1 | true | PIIDQGPLPTLTDGDKKAINKIWPKIYKEYEQYSLNILLRFLKCFPQAQASFPKFSTKKSNLEQDPEVKHQAVVIFNKVNEIINSMDNQEEIIKSLKDLSQKHKTVFKVDSIWFKELSSIFVSTIDGGAEFEKLFSIICILLRSAY | 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 | false | 1 | 2 |
1it8__1__1.A__1.E | train | 1it8 | X-RAY DIFFRACTION | 2.5 | true | MSRGDKMLKFEIKARDGAGRIGKLEVNGKKIETPAIMPVVNPKQMVVEPKELEKMGFEIIITNSYIIYKDEELRRKALELGIHRMLDYNGIIEVDSGSFQLMKYGSIEVSNREIIEFQHRIGVDIGTFLDIPTPPDAPREQAVKELEITLSRAREAEEIKEIPMNATIQGSTYTDLRRYAARRLSSMNFEIHPIGGVVPLLESYRFRDVVDIVISSKMALRPDRPVHLFGAGHPIVFALAVAMGVDLFDSASYALYAKDDRYMTPEGTKRLDELDYFPCSCPVCSKYTPQELREMPKEERTRLLALHNLWVIKEEIKRVKQAIKEGELWRLVDERARSHPKLYSAYKRLLEHYTFLEEFEPITKKSALFKISNESLRWPVVRRAKERAKSINERFGELVEHPIFGRVSRYLSLTYPFAQSEAEDDFKIEKPTKEDAIKYVMAIAEYQFGEGASRAFDDAKVELSKTGMPRQVKVNGKRLATVRADDGLLTLGIEGAKRLHRVLPYPRMRVVVNKEAEPFARKGKDVFAKFVIFADPGIRPYDEVLVVNENDELLATGQALLSGREMIVFQYGRAVKVRKGVE | A | 1.A | N#Cc1c[nH]c2nc(N)[nH]c(=O)c12 | PQ0 | 1.E | true | false | 175.049408 | false | 1 | 1 |
1it7__1__1.A__1.E | train | 1it7 | X-RAY DIFFRACTION | 2.3 | true | MSRGDKMLKFEIKARDGAGRIGKLEVNGKKIETPAIMPVVNPKQMVVEPKELEKMGFEIIITNSYIIYKDEELRRKALELGIHRMLDYNGIIEVDSGSFQLMKYGSIEVSNREIIEFQHRIGVDIGTFLDIPTPPDAPREQAVKELEITLSRAREAEEIKEIPMNATIQGSTYTDLRRYAARRLSSMNFEIHPIGGVVPLLESYRFRDVVDIVISSKMALRPDRPVHLFGAGHPIVFALAVAMGVDLFDSASYALYAKDDRYMTPEGTKRLDELDYFPCSCPVCSKYTPQELREMPKEERTRLLALHNLWVIKEEIKRVKQAIKEGELWRLVDERARSHPKLYSAYKRLLEHYTFLEEFEPITKKSALFKISNESLRWPVVRRAKERAKSINERFGELVEHPIFGRVSRYLSLTYPFAQSEAEDDFKIEKPTKEDAIKYVMAIAEYQFGEGASRAFDDAKVELSKTGMPRQVKVNGKRLATVRADDGLLTLGIEGAKRLHRVLPYPRMRVVVNKEAEPFARKGKDVFAKFVIFADPGIRPYDEVLVVNENDELLATGQALLSGREMIVFQYGRAVKVRKGVE | A | 1.A | Nc1nc2[nH]cnc2c(=O)[nH]1 | GUN | 1.E | true | false | 151.049408 | false | 1 | 1 |
1ith__1__2.A__2.C_2.D | train | 1ith | X-RAY DIFFRACTION | 2.5 | true | GLTAAQIKAIQDHWFLNIKGCLQAAADSIFFKYLTAYPGDLAFFHKFSSVPLYGLRSNPAYKAQTLTVINYLDKVVDALGGNAGALMKAKVPSHDAMGITPKHFGQLLKLVGGVFQEEFSADPTTVAAWGDAAGVLVAAMK | A | 2.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 | 2.D | true | false | 616.177307 | false | 1 | 2 |
1it3__4__1.D__1.K_1.L | train | 1it3 | X-RAY DIFFRACTION | 2.1 | true | PIIDQGPLPTLTDGDKKAINKIWPKIYKEYEQYSLNILLRFLKCFPQAQASFPKFSTKKSNLEQDPEVKHQAVVIFNKVNEIINSMDNQEEIIKSLKDLSQKHKTVFKVDSIWFKELSSIFVSTIDGGAEFEKLFSIICILLRSAY | 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.K | true | false | 616.177307 | false | 1 | 2 |
1ith__1__1.A__1.C_1.D | train | 1ith | X-RAY DIFFRACTION | 2.5 | true | GLTAAQIKAIQDHWFLNIKGCLQAAADSIFFKYLTAYPGDLAFFHKFSSVPLYGLRSNPAYKAQTLTVINYLDKVVDALGGNAGALMKAKVPSHDAMGITPKHFGQLLKLVGGVFQEEFSADPTTVAAWGDAAGVLVAAMK | 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.D | true | false | 616.177307 | false | 1 | 2 |
1itq__1__1.A__1.C | train | 1itq | X-RAY DIFFRACTION | 2.3 | true | DFFRDEAERIMRDSPVIDGHNDLPWQLLDMFNNRLQDERANLTTLAGTHTNIPKLRAGFVGGQFWSVYTPCDTQNKDAVRRTLEQMDVVHRMCRMYPETFLYVTSSAGIRQAFREGKVASLIGVEGGHSIDSSLGVLRALYQLGMRYLTLTHSCNTPWADNWLVDTGDSEPQSQGLSPFGQRVVKELNRLGVLIDLAHVSVATMKATLQLSRAPVIFSHSSAYSVCASRRNVPDDVLRLVKQTDSLVMVNFYNNYISCTNKANLSQVADHLDHIKEVAGARAVGFGGDFDGVPRVPEGLEDVSKYPDLIAELLRRNWTEAEVKGALADNLLRVFEAVEQASNLTQAPEEEPIPLDQLGGSCRTHYGYSS | A | 1.A | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | NAG | 1.C | true | true | 221.089935 | false | 1 | 1 |
1itq__1__1.B__1.H | train | 1itq | X-RAY DIFFRACTION | 2.3 | true | DFFRDEAERIMRDSPVIDGHNDLPWQLLDMFNNRLQDERANLTTLAGTHTNIPKLRAGFVGGQFWSVYTPCDTQNKDAVRRTLEQMDVVHRMCRMYPETFLYVTSSAGIRQAFREGKVASLIGVEGGHSIDSSLGVLRALYQLGMRYLTLTHSCNTPWADNWLVDTGDSEPQSQGLSPFGQRVVKELNRLGVLIDLAHVSVATMKATLQLSRAPVIFSHSSAYSVCASRRNVPDDVLRLVKQTDSLVMVNFYNNYISCTNKANLSQVADHLDHIKEVAGARAVGFGGDFDGVPRVPEGLEDVSKYPDLIAELLRRNWTEAEVKGALADNLLRVFEAVEQASNLTQAPEEEPIPLDQLGGSCRTHYGYSS | B | 1.B | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | NAG | 1.H | true | true | 221.089935 | false | 1 | 1 |
1ith__1__1.B__1.E_1.F | train | 1ith | X-RAY DIFFRACTION | 2.5 | true | GLTAAQIKAIQDHWFLNIKGCLQAAADSIFFKYLTAYPGDLAFFHKFSSVPLYGLRSNPAYKAQTLTVINYLDKVVDALGGNAGALMKAKVPSHDAMGITPKHFGQLLKLVGGVFQEEFSADPTTVAAWGDAAGVLVAAMK | 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.F | true | false | 616.177307 | false | 1 | 2 |
1ith__1__2.B__2.E_2.F | train | 1ith | X-RAY DIFFRACTION | 2.5 | true | GLTAAQIKAIQDHWFLNIKGCLQAAADSIFFKYLTAYPGDLAFFHKFSSVPLYGLRSNPAYKAQTLTVINYLDKVVDALGGNAGALMKAKVPSHDAMGITPKHFGQLLKLVGGVFQEEFSADPTTVAAWGDAAGVLVAAMK | B | 2.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 | 2.F | true | false | 616.177307 | false | 1 | 2 |
1itu__1__1.B__1.I | train | 1itu | X-RAY DIFFRACTION | 2 | true | DFFRDEAERIMRDSPVIDGHNDLPWQLLDMFNNRLQDERANLTTLAGTHTNIPKLRAGFVGGQFWSVYTPCDTQNKDAVRRTLEQMDVVHRMCRMYPETFLYVTSSAGIRQAFREGKVASLIGVEGGHSIDSSLGVLRALYQLGMRYLTLTHSCNTPWADNWLVDTGDSEPQSQGLSPFGQRVVKELNRLGVLIDLAHVSVATMKATLQLSRAPVIFSHSSAYSVCASRRNVPDDVLRLVKQTDSLVMVNFYNNYISCTNKANLSQVADHLDHIKEVAGARAVGFGGDFDGVPRVPEGLEDVSKYPDLIAELLRRNWTEAEVKGALADNLLRVFEAVEQASNLTQAPEEEPIPLDQLGGSCRTHYGYSS | B | 1.B | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | NAG | 1.I | true | true | 221.089935 | false | 1 | 1 |
1itq__1__1.A__1.D | train | 1itq | X-RAY DIFFRACTION | 2.3 | true | DFFRDEAERIMRDSPVIDGHNDLPWQLLDMFNNRLQDERANLTTLAGTHTNIPKLRAGFVGGQFWSVYTPCDTQNKDAVRRTLEQMDVVHRMCRMYPETFLYVTSSAGIRQAFREGKVASLIGVEGGHSIDSSLGVLRALYQLGMRYLTLTHSCNTPWADNWLVDTGDSEPQSQGLSPFGQRVVKELNRLGVLIDLAHVSVATMKATLQLSRAPVIFSHSSAYSVCASRRNVPDDVLRLVKQTDSLVMVNFYNNYISCTNKANLSQVADHLDHIKEVAGARAVGFGGDFDGVPRVPEGLEDVSKYPDLIAELLRRNWTEAEVKGALADNLLRVFEAVEQASNLTQAPEEEPIPLDQLGGSCRTHYGYSS | 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 |
1itu__1__1.A__1.E_1.F_1.G | train | 1itu | X-RAY DIFFRACTION | 2 | true | DFFRDEAERIMRDSPVIDGHNDLPWQLLDMFNNRLQDERANLTTLAGTHTNIPKLRAGFVGGQFWSVYTPCDTQNKDAVRRTLEQMDVVHRMCRMYPETFLYVTSSAGIRQAFREGKVASLIGVEGGHSIDSSLGVLRALYQLGMRYLTLTHSCNTPWADNWLVDTGDSEPQSQGLSPFGQRVVKELNRLGVLIDLAHVSVATMKATLQLSRAPVIFSHSSAYSVCASRRNVPDDVLRLVKQTDSLVMVNFYNNYISCTNKANLSQVADHLDHIKEVAGARAVGFGGDFDGVPRVPEGLEDVSKYPDLIAELLRRNWTEAEVKGALADNLLRVFEAVEQASNLTQAPEEEPIPLDQLGGSCRTHYGYSS | A | 1.A | [Zn+2] | ZN | 1.E | false | false | 63.928043 | false | 1 | 3 |
1itu__1__1.A__1.E_1.F_1.G | train | 1itu | X-RAY DIFFRACTION | 2 | true | DFFRDEAERIMRDSPVIDGHNDLPWQLLDMFNNRLQDERANLTTLAGTHTNIPKLRAGFVGGQFWSVYTPCDTQNKDAVRRTLEQMDVVHRMCRMYPETFLYVTSSAGIRQAFREGKVASLIGVEGGHSIDSSLGVLRALYQLGMRYLTLTHSCNTPWADNWLVDTGDSEPQSQGLSPFGQRVVKELNRLGVLIDLAHVSVATMKATLQLSRAPVIFSHSSAYSVCASRRNVPDDVLRLVKQTDSLVMVNFYNNYISCTNKANLSQVADHLDHIKEVAGARAVGFGGDFDGVPRVPEGLEDVSKYPDLIAELLRRNWTEAEVKGALADNLLRVFEAVEQASNLTQAPEEEPIPLDQLGGSCRTHYGYSS | A | 1.A | CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSCC(N)C(=O)O)C(=O)O | CIL | 1.G | true | false | 358.15625 | false | 1 | 3 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.