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 | Tert-Butyl {6-Oxo-6-[(Pyridin-3-Ylmethyl)amino]hexyl}carbamate | Ligand Info | |||
| Canonical SMILES | CC(C)(C)OC(=O)NCCCCCC(=O)NCC1=CN=CC=C1 | ||||
| InChI | 1S/C17H27N3O3/c1-17(2,3)23-16(22)19-11-6-4-5-9-15(21)20-13-14-8-7-10-18-12-14/h7-8,10,12H,4-6,9,11,13H2,1-3H3,(H,19,22)(H,20,21) | ||||
| InChIKey | LDXDSDSWWMTDPA-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 91885508 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4D6Z Cytochrome P450 3A4 bound to imidazole and an inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.93 Å | Mutation | Yes | [1] |
| PDB Sequence |
SHGLFKKLGI
38 PGPTPLPFLG48 NILSYHKGFC58 MFDMECHKKY68 GKVWGFYDGQ78 QPVLAITDPD 88 MIKTVLVKEC98 YSVFTNRRPF108 GPVGFMKSAI118 SIAEDEEWKR128 LRSLLSPTFT 138 SGKLKEMVPI148 IAQYGDVLVR158 NLRREAETGK168 PVTLKDVFGA178 YSMDVITSTS 188 FGVNIDSLNN198 PQDPFVENTK208 KLLRFDFLDP218 FFLSITVFPF228 LIPILEVLNI 238 CVFPREVTNF248 LRKSVKRMKE258 SRLEDTQKHR268 VDFLQLMIDS278 QALSDLELVA 297 QSIIFIFAGY307 ETTSSVLSFI317 MYELATHPDV327 QQKLQEEIDA337 VLPNKAPPTY 347 DTVLQMEYLD357 MVVNETLRLF367 PIAMRLERVC377 KKDVEINGMF387 IPKGVVVMIP 397 SYALHRDPKY407 WTEPEKFLPE417 RFSKKNKDNI427 DPYIYTPFGS437 GPRNCIGMRF 447 ALMNMKLALI457 RVLQNFSFKP467 CKETQIPLKL477 SLGGLLQPEK487 PVVLKVESRD 497
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| PDB ID: 4D75 Cytochrome P450 3A4 bound to an inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [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 ESRLEHRVDF271 LQLMIDSQNS281 HKALSDLELV 296 AQSIIFIFAG306 YETTSSVLSF316 IMYELATHPD326 VQQKLQEEID336 AVLPNKAPPT 346 YDTVLQMEYL356 DMVVNETLRL366 FPIAMRLERV376 CKKDVEINGM386 FIPKGVVVMI 396 PSYALHRDPK406 YWTEPEKFLP416 ERFSKKNKDN426 IDPYIYTPFG436 SGPRNCIGMR 446 FALMNMKLAL456 IRVLQNFSFK466 PCKETQIPLK476 LSLGGLLQPE486 KPVVLKVESR 496
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structure-Based Inhibitor Design for Evaluation of a CYP3A4 Pharmacophore Model. J Med Chem. 2016 May 12;59(9):4210-20. | ||||
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