Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T84621 | Target Info | |||
| Target Name | Steroid 11-beta-hydroxylase (CYP11B1) | ||||
| Synonyms | S11BH; P450C11; P-450c11; CYPXIB1; CYP11B1 | ||||
| Target Type | Successful Target | ||||
| Gene Name | CYP11B1 | ||||
| Biochemical Class | Paired donor oxygen oxidoreductase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Cholic acid | Ligand Info | |||||
| Structure Description | Human CYP11B1 mutant in complex with metyrapone | PDB:7E7F | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | Yes | [1] |
| PDB Sequence |
VPRTVLPFEA
40 MPRRPGNRRN50 RLNQIRREQG60 YEDLHLEVHQ70 TFQELGPIFR80 YDLGGAGMVC 90 VMLPEDVEKL100 QQVDSLHPHR110 MSLEPWVAYR120 QHRGHKCGVF130 LLNGPEWRFN 140 RLRLNPEVLS150 PNAVQRFLPM160 VDAVARDFSQ170 ALKKKVLQNA180 RGSLTLDVQP 190 SIFHYTIEAS200 NLALFGERLG210 LVGHSPSSAS220 LNFLHALEVM230 FKSTVQLMFM 240 PRSNSRNTSP250 KVWKEHFEAW260 DCIFQYGDNC270 IQKIYQELAF280 SRPQQYTSIV 290 AELLLNAELS300 PDAIKANSME310 LTAGSVDTTV320 FPLLMTLFEL330 ARNPNVQQAL 340 RQESLAAAAS350 ISEHPQKATT360 ELPLLRAALK370 ETLRLYPVGL380 FLERVASSDL 390 VLQNYHIPAG400 TLVRVFLYSL410 GRNPALFPRP420 ERYNPQRWLD430 IRGSGRNFYH 440 VPFGFGMRQC450 LGRRLAEAEM460 LLLLHHVLKH470 LQVETLTQED480 IKMVYSFILR 490 PSMFPLLTFR500 AI
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ARG44
4.080
LEU52
4.985
ARG56
3.255
TYR61
3.596
LEU64
3.915
TYR81
2.568
LEU83
3.493
MET88
4.027
MET111
4.477
ALA118
3.770
HIS122
3.933
MET238
3.957
|
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| Ligand Name: Metyrapone | Ligand Info | |||||
| Structure Description | Human CYP11B1 mutant in complex with metyrapone | PDB:7E7F | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | Yes | [1] |
| PDB Sequence |
VPRTVLPFEA
40 MPRRPGNRRN50 RLNQIRREQG60 YEDLHLEVHQ70 TFQELGPIFR80 YDLGGAGMVC 90 VMLPEDVEKL100 QQVDSLHPHR110 MSLEPWVAYR120 QHRGHKCGVF130 LLNGPEWRFN 140 RLRLNPEVLS150 PNAVQRFLPM160 VDAVARDFSQ170 ALKKKVLQNA180 RGSLTLDVQP 190 SIFHYTIEAS200 NLALFGERLG210 LVGHSPSSAS220 LNFLHALEVM230 FKSTVQLMFM 240 PRSNSRNTSP250 KVWKEHFEAW260 DCIFQYGDNC270 IQKIYQELAF280 SRPQQYTSIV 290 AELLLNAELS300 PDAIKANSME310 LTAGSVDTTV320 FPLLMTLFEL330 ARNPNVQQAL 340 RQESLAAAAS350 ISEHPQKATT360 ELPLLRAALK370 ETLRLYPVGL380 FLERVASSDL 390 VLQNYHIPAG400 TLVRVFLYSL410 GRNPALFPRP420 ERYNPQRWLD430 IRGSGRNFYH 440 VPFGFGMRQC450 LGRRLAEAEM460 LLLLHHVLKH470 LQVETLTQED480 IKMVYSFILR 490 PSMFPLLTFR500 AI
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| Ligand Name: 4-[(5S)-5H,6H,7H,8H-imidazo[1,5-a]pyridin-5-yl]benzonitrile | Ligand Info | |||||
| Structure Description | Structure of human CYP11B1 in complex with fadrozole | PDB:6M7X | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [2] |
| PDB Sequence |
TVLPFEAMPR
43 RPGNRWLRLL53 QIWREQGYED63 LHLEVHQTFQ73 ELGPIFRYDL83 GGAGMVCVML 93 PEDVEKLQQV103 DSLHPHRMSL113 EPWVAYRQHR123 GHKCGVFLLN133 GPEWRFNRLR 143 LNPEVLSPNA153 VQRFLPMVDA163 VARDFSQALK173 KKVLQNARGS183 LTLDVQPSIF 193 HYTIEASNLA203 LFGERLGLVG213 HSPSSASLNF223 LHALEVMFKS233 TVQLMFMPRS 243 LSRWTSPKVW253 KEHFEAWDCI263 FQYGDNCIQK273 IYQELAFTSI289 VAELLLNAEL 299 SPDAIKANSM309 ELTAGSVDTT319 VFPLLMTLFE329 LARNPNVQQA339 LRQESLAAAA 349 SISEHPQKAT359 TELPLLRAAL369 KETLRLYPVG379 LFLERVASSD389 LVLQNYHIPA 399 GTLVRVFLYS409 LGRNPALFPR419 PERYNPQRWL429 DIRGSGRNFY439 HVPFGFGMRQ 449 CLGRRLAEAE459 MLLLLHHVLK469 HLQVETLTQE479 DIKMVYSFIL489 RPSMFPLLTF 499 RAI
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JD7 or .JD72 or .JD73 or :3JD7;style chemicals stick;color identity;select .A:110 or .A:113 or .A:116 or .A:130 or .A:231 or .A:310 or .A:313 or .A:314 or .A:315 or .A:316 or .A:318 or .A:378 or .A:379 or .A:380 or .A:381 or .A:382 or .A:383 or .A:450 or .A:485 or .A:487 or .A:488; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG110
2.863
LEU113
4.238
TRP116
2.922
PHE130
2.234
PHE231
2.606
GLU310
4.582
ALA313
3.429
GLY314
2.059
SER315
4.757
VAL316
4.626
THR318
2.921
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Spatially restricted substrate-binding site of cortisol-synthesizing CYP11B1 limits multiple hydroxylations and hinders aldosterone synthesis. Curr Res Struct Biol. 2021 Aug 26;3:192-205. | ||||
| REF 2 | Structure of human cortisol-producing cytochrome P450 11B1 bound to the breast cancer drug fadrozole provides insights for drug design. J Biol Chem. 2019 Jan 11;294(2):453-460. | ||||
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