Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T37848 | Target Info | |||
| Target Name | Albendazole monooxygenase (CYP3A4) | ||||
| Synonyms | Taurochenodeoxycholate 6-alpha-hydroxylase; Quinine 3-monooxygenase; P450-PCN1; Nifedipine oxidase; NF-25; HLp; Cytochrome P450-PCN1; Cytochrome P450 NF-25; Cytochrome P450 HLp; Cytochrome P450 3A4; Cytochrome P450 3A3; CYPIIIA4; CYPIIIA3; CYP3A3; Albendazole sulfoxidase; Albendazole monooxygenase (sulfoxide-forming); 1,8-cineole 2-exo-monooxygenase | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | CYP3A4 | ||||
| Biochemical Class | Paired donor oxygen oxidoreductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Bromocriptine | Ligand Info | |||
| Canonical SMILES | CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O | ||||
| InChI | 1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1 | ||||
| InChIKey | OZVBMTJYIDMWIL-AYFBDAFISA-N | ||||
| PubChem Compound ID | 31101 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3UA1 Crystal structure of the cytochrome P4503A4-bromoergocryptine complex | ||||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [1] |
| PDB Sequence |
HSHGLFKKLG
37 IPGPTPLPFL47 GNILSYHKGF57 CMFDMECHKK67 YGKVWGFYDG77 QQPVLAITDP 87 DMIKTVLVKE97 CYSVFTNRRP107 FGPVGFMKSA117 ISIAEDEEWK127 RLRSLLSPTF 137 TSGKLKEMVP147 IIAQYGDVLV157 RNLRREAETG167 KPVTLKDVFG177 AYSMDVITST 187 SFGVNIDSLN197 NPQDPFVENT207 KKLLRFDFLD217 PFFLSITVFP227 FLIPILEVLN 237 ICVFPREVTN247 FLRKSVKRMK257 EEDTQVDFLQ273 LMIDSQHKAL290 SDLELVAQSI 300 IFIFAGYETT310 SSVLSFIMYE320 LATHPDVQQK330 LQEEIDAVLP340 NKAPPTYDTV 350 LQMEYLDMVV360 NETLRLFPIA370 MRLERVCKKD380 VEINGMFIPK390 GVVVMIPSYA 400 LHRDPKYWTE410 PEKFLPERFS420 KKNKDNIDPY430 IYTPFGSGPR440 NCIGMRFALM 450 NMKLALIRVL460 QNFSFKPCKE470 TQIPLKLSLG480 GLLQPEKPVV490 LKVESR |
|||||
|
|
TYR53
3.707
PHE57
3.569
ASP76
3.547
ARG105
3.267
ARG106
3.678
PRO107
3.820
PHE108
3.750
SER119
3.317
ILE120
3.431
ARG212
3.732
PHE213
4.413
PHE215
3.554
|
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| PDB ID: 5VCG Crystal structure of the cysteine depleted CYP3A4 bound to bromoergocryptine | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [2] |
| PDB Sequence |
HSHGLFKKLG
37 IPGPTPLPFL47 GNILSYHKGF57 AMFDMEMHKK67 YGKVWGFYDG77 QQPVLAITDP 87 DMIKTVLVKE97 AYSVFTNRRP107 FGPVGFMKSA117 ISIAEDEEWK127 RLRSLLSPTF 137 TSGKLKEMVP147 IIAQYGDVLV157 RNLRREAETG167 KPVTLKDVFG177 AYSMDVITST 187 SFGVNIDSLN197 NPQDPFVENT207 KKLLRFDFLD217 PFFLSITVFP227 FLIPILEVLN 237 ITVFPREVTN247 FLRKSVKRMK257 ESRLEDHRVD270 FLQLMIDSQN280 SKALSDLELV 296 AQSIIFIFAG306 YETTSSVLSF316 IMYELATHPD326 VQQKLQEEID336 AVLPNKAPPT 346 YDTVLQMEYL356 DMVVNETLRL366 FPIAMRLERV376 AKKDVEINGM386 FIPKGVVVMI 396 PSYALHRDPK406 YWTEPEKFLP416 ERFSKKNKDN426 IDPYIYTPFG436 SGPRNCIGMR 446 FALMNMKLAL456 IRVLQNFSFK466 PSKETQIPLK476 LSLGGLLQPE486 KPVVLKVESR 496 D
|
|||||
|
|
TYR53
4.055
PHE57
3.393
ASP76
3.790
ARG105
3.342
ARG106
4.150
PRO107
4.237
PHE108
3.143
SER119
3.253
ILE120
3.767
ARG212
3.153
PHE213
4.515
PHE215
3.305
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural and mechanistic insights into the interaction of cytochrome P4503A4 with bromoergocryptine, a type I ligand. J Biol Chem. 2012 Jan 27;287(5):3510-7. | ||||
| REF 2 | High-Level Production and Properties of the Cysteine-Depleted Cytochrome P450 3A4. Biochemistry. 2017 Jun 20;56(24):3058-3067. | ||||
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