Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T19244 | Target Info | |||
| Target Name | S-mephenytoin 4-hydroxylase (CYP2C9) | ||||
| Synonyms | Cytochrome P450 PB-1; Cytochrome P450 MP-8; Cytochrome P450 MP-4; Cytochrome P450 2C9; Cytochrome P-450MP; Cholesterol 25-hydroxylase; CYPIIC9; CYP2C10; (S)-limonene 7-monooxygenase; (S)-limonene 6-monooxygenase; (R)-limonene 6-monooxygenase | ||||
| Target Type | Successful Target | ||||
| Gene Name | CYP2C9 | ||||
| Biochemical Class | Paired donor oxygen oxidoreductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Ferroheme c(2-) | Ligand Info | |||
| Canonical SMILES | CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C(C)S)C)C(C)S)C)C(=C3CCC(=O)[O-])C)CCC(=O)[O-].[Fe] | ||||
| InChI | 1S/C34H38N4O4S2.Fe/c1-15-21(7-9-31(39)40)27-14-28-22(8-10-32(41)42)16(2)24(36-28)12-29-34(20(6)44)18(4)26(38-29)13-30-33(19(5)43)17(3)25(37-30)11-23(15)35-27;/h11-14,19-20H,7-10H2,1-6H3,(H6,35,36,37,38,39,40,41,42,43,44);/p-4 | ||||
| InChIKey | SZYCWQQPTZLPDK-UHFFFAOYSA-J | ||||
| PubChem Compound ID | 51351799 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1OG5 Structure of human cytochrome P450 CYP2C9 | ||||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | Yes | [1] |
| PDB Sequence |
PPGPTPLPVI
39 GNILQIGIKD49 ISKSLTNLSK59 VYGPVFTLYF69 GLKPIVVLHG79 YEAVKEALID 89 LGEEFSGRGI99 FPLAERANRG109 FGIVFSNGKK119 WKEIRRFSLM129 TLRNFGMGKR 139 SIEDRVQEEA149 RCLVEELRKT159 KASPCDPTFI169 LGCAPCNVIC179 SIIFHKRFDY 189 KDQQFLNLME199 KLNENIEILS209 SPWIQVYNNF219 PALLDYFPGT229 HNKLLKNVAF 239 MKSYILEKVK249 EHQESMDMNN259 PQDFIDCFLM269 KMEKEKHNQP279 SEFTIESLEN 289 TAVDLFGAGT299 ETTSTTLRYA309 LLLLLKHPEV319 TAKVQEEIER329 VIGRNRSPCM 339 QDRSHMPYTD349 AVVHEVQRYI359 DLLPTSLPHA369 VTCDIKFRNY379 LIPKGTTILI 389 SLTSVLHDNK399 EFPNPEMFDP409 HHFLDEGGNF419 KKSKYFMPFS429 AGKRICVGEA 439 LAGMELFLFL449 TSILQNFNLK459 SLVDPKNLDT469 TPVVNGFASV479 PPFYQLCFIP 489 V
|
|||||
|
|
ARG97
2.526
ILE112
3.851
VAL113
3.678
TRP120
3.154
ARG124
2.759
LEU131
4.199
ILE178
4.722
LEU294
3.538
ALA297
3.223
GLY298
3.337
THR301
3.351
THR302
3.356
THR305
3.123
GLN356
3.596
LEU361
4.968
LEU362
3.473
|
|||||
| PDB ID: 1OG2 Structure of human cytochrome P450 CYP2C9 | ||||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [1] |
| PDB Sequence |
PPGPTPLPVI
39 GNILQIGIKD49 ISKSLTNLSK59 VYGPVFTLYF69 GLKPIVVLHG79 YEAVKEALID 89 LGEEFSGRGI99 FPLAERANRG109 FGIVFSNGKK119 WKEIRRFSLM129 TLRNFGMGKR 139 SIEDRVQEEA149 RCLVEELRKT159 KASPCDPTFI169 LGCAPCNVIC179 SIIFHKRFDY 189 KDQQFLNLME199 KLNENIEILS209 SPWIQVYNNF219 PALLDYFPGT229 HNKLLKNVAF 239 MKSYILEKVK249 EHQESMDMNN259 PQDFIDCFLM269 KMEKEKHNQP279 SEFTIESLEN 289 TAVDLFGAGT299 ETTSTTLRYA309 LLLLLKHPEV319 TAKVQEEIER329 VIGRNRSPCM 339 QDRSHMPYTD349 AVVHEVQRYI359 DLLPTSLPHA369 VTCDIKFRNY379 LIPKGTTILI 389 SLTSVLHDNK399 EFPNPEMFDP409 HHFLDEGGNF419 KKSKYFMPFS429 AGKRICVGEA 439 LAGMELFLFL449 TSILQNFNLK459 SLVDPKNLDT469 TPVVNGFASV479 PPFYQLCFIP 489 VH
|
|||||
|
|
LEU87
4.867
ARG97
2.882
ILE112
3.376
VAL113
3.597
TRP120
3.046
ARG124
2.764
LEU131
4.075
ILE178
4.536
LEU294
3.896
ALA297
3.106
GLY298
3.382
THR301
3.272
THR302
3.468
THR305
3.097
GLN356
3.648
LEU362
3.379
SER365
3.293
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structure of human cytochrome P450 2C9 with bound warfarin. Nature. 2003 Jul 24;424(6947):464-8. | ||||
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