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 | Ritonavir | Ligand Info | |||
| Canonical SMILES | CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O | ||||
| InChI | 1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1 | ||||
| InChIKey | NCDNCNXCDXHOMX-XGKFQTDJSA-N | ||||
| PubChem Compound ID | 392622 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5VCE Crystal structure of the cysteine depleted CYP3A4 bound to ritonavir | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [1] |
| PDB Sequence |
GTHSHGLFKK
35 LGIPGPTPLP45 FLGNILSYHK55 GFAMFDMEMH65 KKYGKVWGFY75 DGQQPVLAIT 85 DPDMIKTVLV95 KEAYSVFTNR105 RPFGPVGFMK115 SAISIAEDEE125 WKRLRSLLSP 135 TFTSGKLKEM145 VPIIAQYGDV155 LVRNLRREAE165 TGKPVTLKDV175 FGAYSMDVIT 185 STSFGVNIDS195 LNNPQDPFVE205 NTKKLLRFDF215 LDPFFLSITV225 FPFLIPILEV 235 LNITVFPREV245 TNFLRKSVKR255 MKESRRVDFL272 QLMIDSQNKA289 LSDLELVAQS 299 IIFIFAGYET309 TSSVLSFIMY319 ELATHPDVQQ329 KLQEEIDAVL339 PNKAPPTYDT 349 VLQMEYLDMV359 VNETLRLFPI369 AMRLERVAKK379 DVEINGMFIP389 KGVVVMIPSY 399 ALHRDPKYWT409 EPEKFLPERF419 SKKNKDNIDP429 YIYTPFGSGP439 RNCIGMRFAL 449 MNMKLALIRV459 LQNFSFKPSK469 ETQIPLKLSL479 GGLLQPEKPV489 VLKVESR |
|||||
|
|
ARG105
3.713
ARG106
3.730
PRO107
3.231
PHE108
3.075
GLY109
4.567
SER119
2.712
ILE120
3.059
LEU210
4.580
LEU211
4.107
ARG212
2.414
PHE213
3.510
ASP214
4.262
PHE215
3.230
PHE220
3.908
|
|||||
| PDB ID: 5VC0 Crystal structure of human CYP3A4 bound to ritonavir | ||||||
| Method | X-ray diffraction | Resolution | 2.70 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 ESRLEDTQKH267 RVDFLQLMID277 SQNSKALSDL 293 ELVAQSIIFI303 FAGYETTSSV313 LSFIMYELAT323 HPDVQQKLQE333 EIDAVLPNKA 343 PPTYDTVLQM353 EYLDMVVNET363 LRLFPIAMRL373 ERVCKKDVEI383 NGMFIPKGVV 393 VMIPSYALHR403 DPKYWTEPEK413 FLPERFSKKN423 KDNIDPYIYT433 PFGSGPRNCI 443 GMRFALMNMK453 LALIRVLQNF463 SFKPCKETQI473 PLKLSLGGLL483 QPEKPVVLKV 493 ESR
|
|||||
|
|
TYR53
4.039
PHE57
3.589
ASP76
3.728
ARG105
3.755
ARG106
3.693
PHE108
3.648
MET114
4.404
SER119
2.841
ILE120
3.130
LEU210
3.596
LEU211
3.459
PHE213
3.610
PHE215
3.549
THR224
3.760
|
|||||
| PDB ID: 3NXU Crystal structure of human cytochrome P4503A4 bound to an inhibitor ritonavir | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [2] |
| 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 SRLEDTRVDF271 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 VLKVESR |
|||||
|
|
TYR53
4.255
PHE57
3.724
ASP76
4.266
ARG105
3.802
ARG106
4.196
PHE108
3.588
MET114
4.058
SER119
2.834
ILE120
3.394
LEU210
3.540
LEU211
3.664
PHE213
3.868
PHE215
3.480
THR224
3.866
PHE241
3.560
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | High-Level Production and Properties of the Cysteine-Depleted Cytochrome P450 3A4. Biochemistry. 2017 Jun 20;56(24):3058-3067. | ||||
| REF 2 | Structure and mechanism of the complex between cytochrome P4503A4 and ritonavir. Proc Natl Acad Sci U S A. 2010 Oct 26;107(43):18422-7. | ||||
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