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 | Progesterone | Ligand Info | |||
| Canonical SMILES | CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C | ||||
| InChI | 1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 | ||||
| InChIKey | RJKFOVLPORLFTN-LEKSSAKUSA-N | ||||
| PubChem Compound ID | 5994 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5A1R Crystal structure of cytochrome P450 3A4 bound to progesterone | ||||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | No | [1] |
| PDB Sequence |
GTHSHGLFKK
35 LGIPGPTPLP45 FLGNILSYHK55 GFCMFDMECH65 KKYGKVWGFY75 DGQQPVLAIT 85 DPDMIKTVLV95 KECYSVFTNR105 RPFGPVGFMK115 SAISIAEDEE125 WKRLRSLLSP 135 TFTSGKLKEM145 VPIIAQYGDV155 LVRNLRREAE165 TGKPVTLKDV175 FGAYSMDVIT 185 STSFGVNIDS195 LNNPQDPFVE205 NTKKLLRFDF215 LDPFFLSITV225 FPFLIPILEV 235 LNICVFPREV245 TNFLRKSVKR255 MKESRLERVD270 FLQLMIDSQN280 SHKALSDLEL 295 VAQSIIFIFA305 GYETTSSVLS315 FIMYELATHP325 DVQQKLQEEI335 DAVLPNKAPP 345 TYDTVLQMEY355 LDMVVNETLR365 LFPIAMRLER375 VCKKDVEING385 MFIPKGVVVM 395 IPSYALHRDP405 KYWTEPEKFL415 PERFSKKNKD425 NIDPYIYTPF435 GSGPRNCIGM 445 RFALMNMKLA455 LIRVLQNFSF465 KPCKETQIPL475 KLSLGGLLQP485 EKPVVLKVES 495 RD
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| PDB ID: 5A1P Crystal structure of cytochrome P450 3A4 bound to progesterone and citrate | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [1] |
| PDB Sequence |
GTHSHGLFKK
35 LGIPGPTPLP45 FLGNILSYHK55 GFCMFDMECH65 KKYGKVWGFY75 DGQQPVLAIT 85 DPDMIKTVLV95 KECYSVFTNR105 RPFGPVGFMK115 SAISIAEDEE125 WKRLRSLLSP 135 TFTSGKLKEM145 VPIIAQYGDV155 LVRNLRREAE165 TGKPVTLKDV175 FGAYSMDVIT 185 STSFGVNIDS195 LNNPQDPFVE205 NTKKLLRFDF215 LDPFFLSITV225 FPFLIPILEV 235 LNICVFPREV245 TNFLRKSVKR255 MKESRLEDTR268 VDFLQLMIDS278 QNSSHKALSD 292 LELVAQSIIF302 IFAGYETTSS312 VLSFIMYELA322 THPDVQQKLQ332 EEIDAVLPNK 342 APPTYDTVLQ352 MEYLDMVVNE362 TLRLFPIAMR372 LERVCKKDVE382 INGMFIPKGV 392 VVMIPSYALH402 RDPKYWTEPE412 KFLPERFSKK422 NKDNIDPYIY432 TPFGSGPRNC 442 IGMRFALMNM452 KLALIRVLQN462 FSFKPCKETQ472 IPLKLSLGGL482 LQPEKPVVLK 492 VESRD
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| PDB ID: 1W0F Crystal structure of human cytochrome P450 3A4 | ||||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [2] |
| PDB Sequence |
YGTHSHGLFK
34 KLGIPGPTPL44 PFLGNILSYH54 KGFCMFDMEC64 HKKYGKVWGF74 YDGQQPVLAI 84 TDPDMIKTVL94 VKECYSVFTN104 RRPFGPVGFM114 KSAISIAEDE124 EWKRLRSLLS 134 PTFTSGKLKE144 MVPIIAQYGD154 VLVRNLRREA164 ETGKPVTLKD174 VFGAYSMDVI 184 TSTSFGVNID194 SLNNPQDPFV204 ENTKKLLRFD214 FLDPFFLSIT224 VFPFLIPILE 234 VLNICVFPRE244 VTNFLRKSVK254 RMKESRLVDF271 LQLMIDSQNA289 LSDLELVAQS 299 IIFIFAGYET309 TSSVLSFIMY319 ELATHPDVQQ329 KLQEEIDAVL339 PNKAPPTYDT 349 VLQMEYLDMV359 VNETLRLFPI369 AMRLERVCKK379 DVEINGMFIP389 KGVVVMIPSY 399 ALHRDPKYWT409 EPEKFLPERF419 SKKNKDNIDP429 YIYTPFGSGP439 RNCIGMRFAL 449 MNMKLALIRV459 LQNFSFKPCK469 ETQIPLKLSL479 GGLLQPEKPV489 VLKVESRDG |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Anion-Dependent Stimulation of CYP3A4 Monooxygenase. Biochemistry. 2015 Jul 7;54(26):4083-96. | ||||
| REF 2 | Crystal structures of human cytochrome P450 3A4 bound to metyrapone and progesterone. Science. 2004 Jul 30;305(5684):683-6. | ||||
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