Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T89041 | Target Info | |||
| Target Name | Steroid 17-alpha-monooxygenase (S17AH) | ||||
| Synonyms | Steroid 17-alpha-hydroxylase/17,20 lyase; P450c17; P450-C17; P450 17; CYPXVII; CYP17A1; CYP 17; 17 alpha-Hydroxylase/C17-20-lyase | ||||
| Target Type | Successful Target | ||||
| Gene Name | CYP17A1 | ||||
| Biochemical Class | Paired donor oxygen oxidoreductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Abiraterone | Ligand Info | |||
| Canonical SMILES | CC12CCC(CC1=CCC3C2CCC4(C3CC=C4C5=CN=CC=C5)C)O | ||||
| InChI | 1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1 | ||||
| InChIKey | GZOSMCIZMLWJML-VJLLXTKPSA-N | ||||
| PubChem Compound ID | 132971 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6WR1 Human steroidogenic cytochrome P450 17A1 mutant N52Y with inhibitor abiraterone | ||||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [1] |
| PDB Sequence |
KSLLSLPLVG
38 SLPFLPRHGH48 MHNYFFKLQK58 KYGPIYSVRM68 GTKTTVIVGH78 HQLAKEVLIK 88 KGKDFSGRPQ98 MATLDIASNN108 RKGIAFADSG118 AHWQLHRRLA128 MATFALFKKL 142 EKIICQEIST152 LCDMLATHNG162 QSIDISFPVF172 VAVTNVISLI182 CFNTSYKNGD 192 PELNVIQNYN202 EGIIDNLSKD212 SLVDLVPWLK222 IFPNKTLEKL232 KSHVKIRNDL 242 LNKILENYKE252 KFRSDSITNM262 LDTLMQAKMN272 SDSELLSDNH291 ILTTIGDIFG 301 AGVETTTSVV311 KWTLAFLLHN321 PQVKKKLYEE331 IDQNVGFSRT341 PTISDRNRLL 351 LLEATIREVL361 RLRPVAPMLI371 PHKANVDSSI381 GEFAVDKGTE391 VIINLWALHH 401 NEKEWHQPDQ411 FMPERFLNPA421 GTQLISPSVS431 YLPFGAGPRS441 CIGEILARQE 451 LFLIMAWLLQ461 RFDLEVPDDG471 QLPSLEGIPK481 VVFLIDSFKV491 KIKVRQAWRE 501
|
|||||
|
|
ALA105
4.531
ALA113
2.600
PHE114
2.778
ILE198
4.614
TYR201
2.365
ASN202
1.978
GLU203
4.941
ILE205
2.475
ILE206
2.458
LEU209
3.262
ARG239
2.570
GLY297
3.134
|
|||||
| PDB ID: 3RUK Human Cytochrome P450 CYP17A1 in complex with Abiraterone | ||||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [2] |
| PDB Sequence |
LLSLPLVGSL
40 PFLPRHGHMH50 NNFFKLQKKY60 GPIYSVRMGT70 KTTVIVGHHQ80 LAKEVLIKKG 90 KDFSGRPQMA100 TLDIASNNRK110 GIAFADSGAH120 WQLHRRLAMA130 TFALFKDGDQ 140 KLEKIICQEI150 STLCDMLATH160 NGQSIDISFP170 VFVAVTNVIS180 LICFNTSYKN 190 GDPELNVIQN200 YNEGIIDNLS210 KDSLVDLVPW220 LKIFPNKTLE230 KLKSHVKIRN 240 DLLNKILENY250 KEKFRSDSIT260 NMLDTLMQAK270 MNSDSELLSD289 NHILTTIGDI 299 FGAGVETTTS309 VVKWTLAFLL319 HNPQVKKKLY329 EEIDQNVGFS339 RTPTISDRNR 349 LLLLEATIRE359 VLRLRPVAPM369 LIPHKANVDS379 SIGEFAVDKG389 TEVIINLWAL 399 HHNEKEWHQP409 DQFMPERFLN419 PAGTQLISPS429 VSYLPFGAGP439 RSCIGEILAR 449 QELFLIMAWL459 LQRFDLEVPD469 DGQLPSLEGI479 PKVVFLIDSF489 KVKIKVRQAW 499 REAQ
|
|||||
|
|
ALA113
3.512
PHE114
3.858
TYR201
3.961
ASN202
2.731
ILE205
3.507
ILE206
4.008
LEU209
3.725
ARG239
4.079
GLY297
3.713
ASP298
3.319
|
|||||
| PDB ID: 4NKV Human steroidogenic cytochrome P450 17A1 mutant A105L with inhibitor abiraterone | ||||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | Yes | [3] |
| PDB Sequence |
LLSLPLVGSL
40 PFLPRHGHMH50 NNFFKLQKKY60 GPIYSVRMGT70 KTTVIVGHHQ80 LAKEVLIKKG 90 KDFSGRPQMA100 TLDILSNNRK110 GIAFADSGAH120 WQLHRRLAMA130 TFALFKDGDQ 140 KLEKIICQEI150 STLCDMLATH160 NGQSIDISFP170 VFVAVTNVIS180 LICFNTSYKN 190 GDPELNVIQN200 YNEGIIDNLS210 KDSLVDLVPW220 LKIFPNKTLE230 KLKSHVKIRN 240 DLLNKILENY250 KEKFRSDSIT260 NMLDTLMQAK270 MNSDQDSELL287 SDNHILTTIG 297 DIFGAGVETT307 TSVVKWTLAF317 LLHNPQVKKK327 LYEEIDQNVG337 FSRTPTISDR 347 NRLLLLEATI357 REVLRLRPVA367 PMLIPHKANV377 DSSIGEFAVD387 KGTEVIINLW 397 ALHHNEKEWH407 QPDQFMPERF417 LNPAGTQLIS427 PSVSYLPFGA437 GPRSCIGEIL 447 ARQELFLIMA457 WLLQRFDLEV467 PDDGQLPSLE477 GIPKVVFLID487 SFKVKIKVRQ 497 AWREAQ
|
|||||
|
|
LEU105
2.421
ALA113
2.820
PHE114
2.369
TYR201
3.166
ASN202
2.636
ILE205
1.924
ILE206
2.592
LEU209
3.316
ARG239
2.454
GLY297
2.690
ASP298
2.095
ILE299
4.853
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Human Cytochrome P450 17A1 Structures with Metabolites of Prostate Cancer Drug Abiraterone Reveal Substrate-Binding Plasticity and a Second Steroid Binding Site | ||||
| REF 2 | Structures of cytochrome P450 17A1 with prostate cancer drugs abiraterone and TOK-001. Nature. 2012 Jan 22;482(7383):116-9. | ||||
| REF 3 | Structures of human steroidogenic cytochrome P450 17A1 with substrates. J Biol Chem. 2014 Nov 21;289(47):32952-64. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.