Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T73726 | Target Info | |||
| Target Name | Candida Cytochrome P450 51 (Candi ERG11) | ||||
| Synonyms | Sterol 14alpha-demethylase; Sterol 14-alpha demethylase; P450LI; P450L1; P450-14DM; Lanosterol 14 alpha-demethylase; LDM; Erg11p; ERG11; Cytochrome P450-dependent lanosterol 14-demethylase; Cytochrome P-450 lanosterol 14-alpha-demethylase; Cyt P450 14DM; CYPLI; CYPL1 | ||||
| Target Type | Successful Target | ||||
| Gene Name | Candi ERG11 | ||||
| Biochemical Class | Paired donor oxygen oxidoreductase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Posaconazole | Ligand Info | |||||
| Structure Description | Crystal structure of sterol 14-alpha demethylase (CYP51) from a pathogenic yeast Candida albicans in complex with the antifungal drug posaconazole | PDB:5FSA | ||||
| Method | X-ray diffraction | Resolution | 2.86 Å | Mutation | Yes | [1] |
| PDB Sequence |
KKTPPLVFYW
54 IPWFGSAASY64 GQQPYEFFES74 CRQKYGDVFS84 FMLLGKIMTV94 YLGPKGHEFV 104 FNAKLSDVSA114 EEAYKHLTTP124 VFGTGVIYDC134 PNSRLMEQKK144 FAKFALTTDS 154 FKRYVPKIRE164 EILNYFVTDE174 SFKLKEKTHG184 VANVMKTQPE194 ITIFTASRSL 204 FGDEMRRIFD214 RSFAQLYSDL224 DKGFTPINFV234 FPNLPLPHYW244 RRDAAQKKIS 254 ATYMKEIKLR264 RERGDIDPNR274 DLIDSLLIHS284 TYKDGVKMTD294 QEIANLLIGI 304 LMGGQHTSAS314 TSAWFLLHLG324 EKPHLQDVIY334 QEVVELLKEK344 GGDLNDLTYE 354 DLQKLPSVNN364 TIKETLRMHM374 PLHSIFRKVT384 NPLRIPETNY394 IVPKGHYVLV 404 SPGYAHTSER414 YFDNPEDFDP424 TRWDTAAAKA434 NSVSFNSSDE444 VDYGFGKVSK 454 GVSSPYLPFG464 GGRHRCIGEQ474 FAYVQLGTIL484 TTFVYNLRWT494 IDGYKVPDPD 504 YSSMVVLPTE514 PAEIIWEKRE524 TCMF
|
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|
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PHE58
3.841
ALA61
3.520
ALA62
4.083
TYR64
3.866
GLY65
4.019
GLN66
4.564
LEU87
4.575
LEU88
4.143
TYR118
3.660
LEU121
3.108
THR122
4.458
PHE126
3.606
ILE131
3.680
TYR132
4.081
PHE228
3.653
PRO230
3.314
|
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| Ligand Name: Otesaconazole | Ligand Info | |||||
| Structure Description | Crystal structure of sterol 14-alpha demethylase (CYP51) from Candida albicans in complex with the tetrazole-based antifungal drug candidate VT1161 (VT1) | PDB:5TZ1 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [1] |
| PDB Sequence |
KKTPPLVFYW
54 IPWFGSAASY64 GQQPYEFFES74 CRQKYGDVFS84 FMLLGKIMTV94 YLGPKGHEFV 104 FNAKLSDVSA114 EEAYKHLTTP124 VFGTGVIYDC134 PNSRLMEQKK144 FAKFALTTDS 154 FKRYVPKIRE164 EILNYFVTDE174 SFKLKEKTHG184 VANVMKTQPE194 ITIFTASRSL 204 FGDEMRRIFD214 RSFAQLYSDL224 DKGFTPINFV234 FPNLPLPHYW244 RRDAAQKKIS 254 ATYMKEIKLR264 RERGDIDPNR274 DLIDSLLIHS284 TYKDGVKMTD294 QEIANLLIGI 304 LMGGQHTSAS314 TSAWFLLHLG324 EKPHLQDVIY334 QEVVELLKEK344 GGDLNDLTYE 354 DLQKLPSVNN364 TIKETLRMHM374 PLHSIFRKVT384 NPLRIPETNY394 IVPKGHYVLV 404 SPGYAHTSER414 YFDNPEDFDP424 TRWDTAAAKA434 NSVSFNSSDE444 VDYGFGKVSK 454 GVSSPYLPFG464 GGRHRCIGEQ474 FAYVQLGTIL484 TTFVYNLRWT494 IDGYKVPDPD 504 YSSMVVLPTE514 PAEIIWEKRE524 TCMF
|
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|
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TYR64
3.328
TYR118
3.742
LEU121
4.369
THR122
3.845
PHE126
3.684
ILE131
3.735
TYR132
3.576
PHE228
3.377
PRO230
4.093
PHE233
4.281
GLY303
3.468
ILE304
4.193
|
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| Ligand Name: 2-[(2r)-Butan-2-Yl]-4-{4-[4-(4-{[(2r,4s)-2-(2,4-Dichlorophenyl)-2-(1h-1,2,4-Triazol-1-Ylmethyl)-1,3-Dioxolan-4-Yl]methoxy}phenyl)piperazin-1-Yl]phenyl}-2,4-Dihydro-3h-1,2,4-Triazol-3-One | Ligand Info | |||||
| Structure Description | Structure of CYP51 from the pathogen Candida albicans | PDB:5V5Z | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [2] |
| PDB Sequence |
ILLGVPFVYN
34 LVWQYLYSLR44 KDRAPLVFYW54 IPWFGSAASY64 GQQPYEFFES74 CRQKYGDVFS 84 FMLLGKIMTV94 YLGPKGHEFV104 FNAKLSDVSA114 EDAYKHLTTP124 VFGKGVIYDC 134 PNSRLMEQKK144 FAKFALTTDS154 FKRYVPKIRE164 EILNYFVTDE174 SFKLKEKTHG 184 VANVMKTQPE194 ITIFTASRSL204 FGDEMRRIFD214 RSFAQLYSDL224 DKGFTPINFV 234 FPNLPLPHYW244 RRDAAQKKIS254 ATYMKEIKSR264 RERGDIDPNR274 DLIDSLLIHS 284 TYKDGVKMTD294 QEIANLLIGI304 LMGGQHTSAS314 TSAWFLLHLG324 EKPHLQDVIY 334 QEVVELLKEK344 GGDLNDLTYE354 DLQKLPSVNN364 TIKETLRMHM374 PLHSIFRKVT 384 NPLRIPETNY394 IVPKGHYVLV404 SPGYAHTSER414 YFDNPEDFDP424 TRWDTSDEVD 446 YGFGKVSKGV456 SSPYLPFGGG466 RHRCIGEQFA476 YVQLGTILTT486 FVYNLRWTID 496 GYKVPDPDYS506 SMVVLPTEPA516 EIIWEKRE
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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 .1YN or .1YN2 or .1YN3 or :31YN;style chemicals stick;color identity;select .A:61 or .A:64 or .A:65 or .A:87 or .A:118 or .A:122 or .A:126 or .A:131 or .A:132 or .A:228 or .A:230 or .A:231 or .A:233 or .A:300 or .A:303 or .A:304 or .A:306 or .A:307 or .A:308 or .A:311 or .A:376 or .A:377 or .A:378 or .A:380 or .A:470 or .A:505 or .A:506 or .A:507 or .A:508; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA61
3.308
TYR64
4.069
GLY65
3.866
LEU87
4.769
TYR118
3.313
THR122
3.985
PHE126
3.830
ILE131
3.427
TYR132
3.598
PHE228
3.874
PRO230
3.534
ILE231
4.797
PHE233
3.287
LEU300
4.422
GLY303
3.614
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural analyses of Candida albicans sterol 14Alpha-demethylase complexed with azole drugs address the molecular basis of azole-mediated inhibition of fungal sterol biosynthesis. J Biol Chem. 2017 Apr 21;292(16):6728-6743. | ||||
| REF 2 | Crystal Structures of Full-Length Lanosterol 14Alpha-Demethylases of Prominent Fungal Pathogens Candida albicans and Candida glabrata Provide Tools for Antifungal Discovery. Antimicrob Agents Chemother. 2018 Oct 24;62(11):e01134-18. | ||||
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