Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T06455 | Target Info | |||
| Target Name | Cytochrome P450 2A6 (CYP2A6) | ||||
| Synonyms | Cytochrome P450(I); Cytochrome P450 IIA3; Coumarin 7-hydroxylase; CYPIIA6; CYP2A6; CYP2A3 | ||||
| Target Type | Successful Target | ||||
| Gene Name | CYP2A6 | ||||
| Biochemical Class | Paired donor oxygen oxidoreductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Pilocarpine | Ligand Info | |||
| Canonical SMILES | CCC1C(COC1=O)CC2=CN=CN2C | ||||
| InChI | 1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1 | ||||
| InChIKey | QCHFTSOMWOSFHM-WPRPVWTQSA-N | ||||
| PubChem Compound ID | 5910 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3T3Q Human Cytochrome P450 2A6 I208S/I300F/G301A/S369G in complex with Pilocarpine | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [1] |
| PDB Sequence |
KLPPGPTPLP
41 FIGNYLQLNT51 EQMYNSLMKI61 SERYGPVFTI71 HLGPRRVVVL81 CGHDAVREAL 91 VDQAEEFSGR101 GEQATFDWVF111 KGYGVVFSNG121 ERAKQLRRFS131 IATLRDFGVG 141 KRGIEERIQE151 EAGFLIDALR161 GTGGANIDPT171 FFLSRTVSNV181 ISSIVFGDRF 191 DYKDKEFLSL201 LRMMLGSFQF211 TSTSTGQLYE221 MFSSVMKHLP231 GPQQQAFQLL 241 QGLEDFIAKK251 VEHNQRTLDP261 NSPRDFIDSF271 LIRMQEEEKN281 PNTEFYLKNL 291 VMTTLNLFFA301 GTETVSTTLR311 YGFLLLMKHP321 EVEAKVHEEI331 DRVIGKNRQP 341 KFEDRAKMPY351 MEAVIHEIQR361 FGDVIPMGLA371 RRVKKDTKFR381 DFFLPKGTEV 391 YPMLGSVLRD401 PSFFSNPQDF411 NPQHFLNEKG421 QFKKSDAFVP431 FSIGKRNCFG 441 EGLARMELFL451 FFTTVMQNFR461 LKSSQSPKDI471 DVSPKHVGFA481 TIPRNYTMSF 491 LPR
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| PDB ID: 3T3R Human Cytochrome P450 2A6 in complex with Pilocarpine | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [1] |
| PDB Sequence |
KLPPGPTPLP
41 FIGNYLQLNT51 EQMYNSLMKI61 SERYGPVFTI71 HLGPRRVVVL81 CGHDAVREAL 91 VDQAEEFSGR101 GEQATFDWVF111 KGYGVVFSNG121 ERAKQLRRFS131 IATLRDFGVG 141 KRGIEERIQE151 EAGFLIDALR161 GTGGANIDPT171 FFLSRTVSNV181 ISSIVFGDRF 191 DYKDKEFLSL201 LRMMLGIFQF211 TSTSTGQLYE221 MFSSVMKHLP231 GPQQQAFQLL 241 QGLEDFIAKK251 VEHNQRTLDP261 NSPRDFIDSF271 LIRMQEEEKN281 PNTEFYLKNL 291 VMTTLNLFIG301 GTETVSTTLR311 YGFLLLMKHP321 EVEAKVHEEI331 DRVIGKNRQP 341 KFEDRAKMPY351 MEAVIHEIQR361 FGDVIPMSLA371 RRVKKDTKFR381 DFFLPKGTEV 391 YPMLGSVLRD401 PSFFSNPQDF411 NPQHFLNEKG421 QFKKSDAFVP431 FSIGKRNCFG 441 EGLARMELFL451 FFTTVMQNFR461 LKSSQSPKDI471 DVSPKHVGFA481 TIPRNYTMSF 491 LPR
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural comparison of cytochromes P450 2A6, 2A13, and 2E1 with pilocarpine. FEBS J. 2012 May;279(9):1621-31. | ||||
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