Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T92521 | Target Info | |||
| Target Name | Cytochrome P450 1B1 (CYP1B1) | ||||
| Synonyms | CYPIB1 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | CYP1B1 | ||||
| Biochemical Class | Paired donor oxygen oxidoreductase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Alpha-naphthoflavone | Ligand Info | |||||
| Structure Description | Structural Characterization of the Complex between Alpha-Naphthoflavone and Human Cytochrome P450 1B1 (CYP1B1) | PDB:3PM0 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [1] |
| PDB Sequence |
QAAHLSFARL
77 ARRYGDVFQI87 RLGSCPIVVL97 NGERAIHQAL107 VQQGSAFADR117 PSFASFRVVS 127 GGRSMAFGHY137 SEHWKVQRRA147 AHSMMRNFFT157 RQPRSRQVLE167 GHVLSEAREL 177 VALLVRGSAD187 GAFLDPRPLT197 VVAVANVMSA207 VCFGCRYSHD217 DPEFRELLSH 227 NEEFGRTVGA237 GSLVDVMPWL247 QYFPNPVRTV257 FREFEQLNRN267 FSNFILDKFL 277 RHCESLRPGA287 APRDMMDAFI297 LSAEKKAAGD307 GARLDLENVP321 ATITDIFGAS 331 QDTLSTALQW341 LLLLFTRYPD351 VQTRVQAELD361 QVVGRDRLPC371 MGDQPNLPYV 381 LAFLYEAMRF391 SSFVPVTIPH401 ATTANTSVLG411 YHIPKDTVVF421 VNQWSVNHDP 431 LKWPNPENFD441 PARFLDKDGL451 INKDLTSRVM461 IFSVGKRRCI471 GEELSKMQLF 481 LFISILAHQC491 DFRANPNEPA501 KMNFSYGLTI511 KPKSFKVNVT521 LRESMELLD |
|||||
|
|
VAL126
4.113
SER127
4.678
SER131
4.759
ALA133
4.560
PHE134
3.530
HIS227
4.898
ASN228
3.525
PHE231
3.302
LEU264
3.679
ASN265
4.245
PHE268
3.797
|
|||||
| Ligand Name: 2-(cis-4-azidocyclohexyl)-4H-naphtho[1,2-b]pyran-4-one | Ligand Info | |||||
| Structure Description | Crystal Structure of CYP1B1 and Inhibitor Having Azide Group | PDB:6IQ5 | ||||
| Method | X-ray diffraction | Resolution | 3.70 Å | Mutation | Yes | [2] |
| PDB Sequence |
QAAHLSFARL
77 ARRYGDVFQI87 RLGSCPIVVL97 NGERAIHQAL107 VQQGSAFADR117 PSFASFRVVS 127 GGRSMAFGHY137 SEHWKVQRRA147 AHSMMRNFFT157 RQPRSRQVLE167 GHVLSEAREL 177 VALLVRGSAD187 GAFLDPRPLT197 VVAVANVMSA207 VCFGCRYSHD217 DPEFRELLSH 227 NEEFGRTVGA237 GSLVDVMPWL247 QYFPNPVRTV257 FREFEQLNRN267 FSNFILDKFL 277 RHCESLRPGA287 APRDMMDAFI297 LSAEKKAAGD307 GARLDLENVP321 ATITDIFGAS 331 QDTLSTALQW341 LLLLFTRYPD351 VQTRVQAELD361 QVVGRDRLPC371 MGDQPNLPYV 381 LAFLYEAMRF391 SSFVPVTIPH401 ATTANTSVLG411 YHIPKDTVVF421 VNQWSVNHDP 431 VKWPNPENFD441 PARFLDKDGL451 INKDLTSRVM461 IFSVGKRRCI471 GEELSKMQLF 481 LFISILAHQC491 DFRANPNEPA501 KMNFSYGLTI511 KPKSFKVNVT521 LRESMELLD |
|||||
|
|
VAL126
3.585
SER127
3.799
SER131
3.890
ALA133
3.948
PHE134
3.772
ASN228
3.538
PHE231
3.354
LEU264
3.100
ASN265
3.849
PHE268
3.314
THR325
4.068
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural characterization of the complex between alpha-naphthoflavone and human cytochrome P450 1B1. J Biol Chem. 2011 Feb 18;286(7):5736-43. | ||||
| REF 2 | Design and synthesis of selective CYP1B1 inhibitor via dearomatization of Alpha-naphthoflavone. Bioorg Med Chem. 2019 Jan 15;27(2):285-304. | ||||
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