Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T23145 | Target Info | |||
| Target Name | Cholesterol desmolase (CYP11A1) | ||||
| Synonyms | P450(scc); Cytochrome P450(scc); Cytochrome P450 11A1; Cholesterol side-chain cleavage enzyme, mitochondrial; CYPXIA1; CYP11A | ||||
| Target Type | Successful Target | ||||
| Gene Name | CYP11A1 | ||||
| Biochemical Class | Paired donor oxygen oxidoreductase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Cholesterol | Ligand Info | |||||
| Structure Description | Crystal structure of human CYP11A1 in complex with cholesterol | PDB:3N9Y | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [1] |
| PDB Sequence |
SPRPFNEIPS
14 PGDNGWLNLY24 HFWRETGTHK34 VHLHHVQNFQ44 KYGPIYREKL54 GNVESVYVID 64 PEDVALLFKS74 EGPNPERFLI84 PPWVAYHQYY94 QRPIGVLLKK104 SAAWKKDRVA 114 LNQEVMAPEA124 TKNFLPLLDA134 VSRDFVSVLH144 RRIKKAGSGN154 YSGDISDDLF 164 RFAFESITNV174 IFGERQGMLE184 EVVNPEAQRF194 IDAIYQMFHT204 SVPMLNLPPD 214 LFRLFRTKTW224 KDHVAAWDVI234 FSKADIYTQN244 FYWELRQKGS254 VHHDYRGILY 264 RLLGDSKMSF274 EDIKANVTEM284 LAGGVDTTSM294 TLQWHLYEMA304 RNLKVQDMLR 314 AEVLAARHQA324 QGDMATMLQL334 VPLLKASIKE344 TLRLHPISVT354 LQRYLVNDLV 364 LRDYMIPAKT374 LVQVAIYALG384 REPTFFFDPE394 NFDPTRWLSK404 DKNITYFRNL 414 GFGWGVRQCL424 GRRIAELEMT434 IFLINMLENF444 RVEIQHLSDV454 GTTFNLILMP 464 EKPISFTFWP474 F
|
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ARG81
3.970
PHE82
3.566
ILE84
3.752
TRP87
4.070
LEU101
3.727
MET201
3.753
PHE202
3.857
TRP231
4.505
GLU283
3.714
ALA286
3.979
GLY287
3.834
|
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| Ligand Name: 22R-hydroxycholesterol | Ligand Info | |||||
| Structure Description | Crystal structure of human CYP11A1 in complex with 22-hydroxycholesterol | PDB:3N9Z | ||||
| Method | X-ray diffraction | Resolution | 2.17 Å | Mutation | No | [1] |
| PDB Sequence |
PRPFNEIPSP
15 GDNGWLNLYH25 FWRETGTHKV35 HLHHVQNFQK45 YGPIYREKLG55 NVESVYVIDP 65 EDVALLFKSE75 GPNPERFLIP85 PWVAYHQYYQ95 RPIGVLLKKS105 AAWKKDRVAL 115 NQEVMAPEAT125 KNFLPLLDAV135 SRDFVSVLHR145 RIKKAGSGNY155 SGDISDDLFR 165 FAFESITNVI175 FGERQGMLEE185 VVNPEAQRFI195 DAIYQMFHTS205 VPMLNLPPDL 215 FRLFRTKTWK225 DHVAAWDVIF235 SKADIYTQNF245 YWELRQKGSV255 HHDYRGILYR 265 LLGDSKMSFE275 DIKANVTEML285 AGGVDTTSMT295 LQWHLYEMAR305 NLKVQDMLRA 315 EVLAARHQAQ325 GDMATMLQLV335 PLLKASIKET345 LRLHPISVTL355 QRYLVNDLVL 365 RDYMIPAKTL375 VQVAIYALGR385 EPTFFFDPEN395 FDPTRWLSKD405 KNITYFRNLG 415 FGWGVRQCLG425 RRIAELEMTI435 FLINMLENFR445 VEIQHLSDVG455 TTFNLILMPE 465 KPISFTFWPF475
|
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|
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ARG81
3.994
PHE82
3.573
ILE84
3.803
TRP87
4.394
LEU101
3.801
MET201
4.033
PHE202
3.584
GLU283
3.468
ALA286
4.155
GLY287
3.867
THR291
3.836
|
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| Ligand Name: 20-Hydroxycholesterol | Ligand Info | |||||
| Structure Description | Crystal structure of human CYP11A1 in complex with 20-hydroxycholesterol | PDB:3NA1 | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [1] |
| PDB Sequence |
SPRPFNEIPS
14 PGDNGWLNLY24 HFWRETGTHK34 VHLHHVQNFQ44 KYGPIYREKL54 GNVESVYVID 64 PEDVALLFKS74 EGPNPERFLI84 PPWVAYHQYY94 QRPIGVLLKK104 SAAWKKDRVA 114 LNQEVMAPEA124 TKNFLPLLDA134 VSRDFVSVLH144 RRIKKAGSGN154 YSGDISDDLF 164 RFAFESITNV174 IFGERQGMLE184 EVVNPEAQRF194 IDAIYQMFHT204 SVPMLNLPPD 214 LFRLFRTKTW224 KDHVAAWDVI234 FSKADIYTQN244 FYWELRQKGS254 VHHDYRGILY 264 RLLGDSKMSF274 EDIKANVTEM284 LAGGVDTTSM294 TLQWHLYEMA304 RNLKVQDMLR 314 AEVLAARHQA324 QGDMATMLQL334 VPLLKASIKE344 TLRLHPISVT354 LQRYLVNDLV 364 LRDYMIPAKT374 LVQVAIYALG384 REPTFFFDPE394 NFDPTRWLSK404 DKNITYFRNL 414 GFGWGVRQCL424 GRRIAELEMT434 IFLINMLENF444 RVEIQHLSDV454 GTTFNLILMP 464 EKPISFTFWP474 FN
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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 .HCD or .HCD2 or .HCD3 or :3HCD;style chemicals stick;color identity;select .A:81 or .A:82 or .A:84 or .A:87 or .A:101 or .A:201 or .A:202 or .A:209 or .A:231 or .A:283 or .A:286 or .A:287 or .A:291 or .A:351 or .A:352 or .A:353 or .A:354 or .A:356 or .A:377 or .A:458 or .A:460 or .A:461; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG81
3.866
PHE82
3.657
ILE84
3.794
TRP87
4.319
LEU101
3.642
MET201
3.504
PHE202
3.875
LEU209
4.159
TRP231
4.314
GLU283
3.602
ALA286
4.103
|
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| Ligand Name: (20R,22R)-20,22-Dihydroxycholesterol | Ligand Info | |||||
| Structure Description | Crystal structure of human CYP11A1 in complex with 20,22-dihydroxycholesterol | PDB:3NA0 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [1] |
| PDB Sequence |
PRPFNEIPSP
54 GDNGWLNLYH64 FWRETGTHKV74 HLHHVQNFQK84 YGPIYREKLG94 NVESVYVIDP 104 EDVALLFKSE114 GPNPERFLIP124 PWVAYHQYYQ134 RPIGVLLKKS144 AAWKKDRVAL 154 NQEVMAPEAT164 KNFLPLLDAV174 SRDFVSVLHR184 RIKKAGSGNY194 SGDISDDLFR 204 FAFESITNVI214 FGERQGMLEE224 VVNPEAQRFI234 DAIYQMFHTS244 VPMLNLPPDL 254 FRLFRTKTWK264 DHVAAWDVIF274 SKADIYTQNF284 YWELRQKGSV294 HHDYRGILYR 304 LLGDSKMSFE314 DIKANVTEML324 AGGVDTTSMT334 LQWHLYEMAR344 NLKVQDMLRA 354 EVLAARHQAQ364 GDMATMLQLV374 PLLKASIKET384 LRLHPISVTL394 QRYLVNDLVL 404 RDYMIPAKTL414 VQVAIYALGR424 EPTFFFDPEN434 FDPTRWLSKD444 KNITYFRNLG 454 FGWGVRQCLG464 RRIAELEMTI474 FLINMLENFR484 VEIQHLSDVG494 TTFNLILMPE 504 KPISFTFWPF514
|
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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 .2DC or .2DC2 or .2DC3 or :32DC;style chemicals stick;color identity;select .A:120 or .A:121 or .A:123 or .A:126 or .A:140 or .A:240 or .A:241 or .A:248 or .A:270 or .A:322 or .A:325 or .A:326 or .A:330 or .A:390 or .A:391 or .A:392 or .A:393 or .A:395 or .A:416 or .A:497 or .A:499 or .A:500; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG120
3.919
PHE121
3.831
ILE123
3.991
TRP126
4.172
LEU140
3.677
MET240
3.526
PHE241
3.765
LEU248
4.102
TRP270
4.453
GLU322
3.727
ALA325
3.848
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural basis for pregnenolone biosynthesis by the mitochondrial monooxygenase system. Proc Natl Acad Sci U S A. 2011 Jun 21;108(25):10139-43. | ||||
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