Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T11793 | Target Info | |||
| Target Name | Cytochrome P450 2B6 (CYP2B6) | ||||
| Synonyms | Cytochrome P450 IIB1; CYPIIB6; 1,4-cineole 2-exo-monooxygenase | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | CYP2B6 | ||||
| Biochemical Class | Paired donor oxygen oxidoreductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | (+)-alpha-Pinene | Ligand Info | |||
| Canonical SMILES | CC1=CCC2CC1C2(C)C | ||||
| InChI | 1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1 | ||||
| InChIKey | GRWFGVWFFZKLTI-RKDXNWHRSA-N | ||||
| PubChem Compound ID | 82227 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4I91 Crystal Structure of Cytochrome P450 2B6 (Y226H/K262R) in complex with alpha-Pinene. | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [1] |
| PDB Sequence |
GKLPPGPRPL
37 PLLGNLLQMD47 RRGLLKSFLR57 FREKYGDVFT67 VHLGPRPVVM77 LCGVEAIREA 87 LVDKAEAFSG97 RGKIAMVDPF107 FRGYGVIFAN117 GNRWKVLRRF127 SVTTMRDFGM 137 GKRSVEERIQ147 EEAQCLIEEL157 RKSKGALMDP167 TFLFQSITAN177 IICSIVFGKR 187 FHYQDQEFLK197 MLNLFYQTFS207 LISSVFGQLF217 ELFSGFLKHF227 PGAHRQVYKN 237 LQEINAYIGH247 SVEKHRETLD257 PSAPRDLIDT267 YLLHMEKEKS277 NAHSEFSHQN 287 LNLNTLSLFF297 AGTETTSTTL307 RYGFLLMLKY317 PHVAERVYRE327 IEQVIGPHRP 337 PELHDRAKMP347 YTEAVIYEIQ357 RFSDLLPMGV367 PHIVTQHTSF377 RGYIIPKDTE 387 VFLILSTALH397 DPHYFEKPDA407 FNPDHFLDAN417 GALKKTEAFI427 PFSLGKRICL 437 GEGIARAELF447 LFFTTILQNF457 SMASPVAPED467 IDLTPQECGV477 GKIPPTYQIR 487 FLPRH
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| PDB ID: 4ZV8 Structure of CYP2B6 (Y226H/K262R) with additional mutation Y244W in complex with alpha-Pinene | ||||||
| Method | X-ray diffraction | Resolution | 2.24 Å | Mutation | Yes | [2] |
| PDB Sequence |
GKLPPGPRPL
37 PLLGNLLQMD47 RRGLLKSFLR57 FREKYGDVFT67 VHLGPRPVVM77 LCGVEAIREA 87 LVDKAEAFSG97 RGKIAMVDPF107 FRGYGVIFAN117 GNRWKVLRRF127 SVTTMRDFGM 137 GKRSVEERIQ147 EEAQCLIEEL157 RKSKGALMDP167 TFLFQSITAN177 IICSIVFGKR 187 FHYQDQEFLK197 MLNLFYQTFS207 LISSVFGQLF217 ELFSGFLKHF227 PGAHRQVYKN 237 LQEINAWIGH247 SVEKHRETLD257 PSAPRDLIDT267 YLLHMEKEKS277 NAHSEFSHQN 287 LNLNTLSLFF297 AGTETTSTTL307 RYGFLLMLKY317 PHVAERVYRE327 IEQVIGPHRP 337 PELHDRAKMP347 YTEAVIYEIQ357 RFSDLLPMGV367 PHIVTQHTSF377 RGYIIPKDTE 387 VFLILSTALH397 DPHYFEKPDA407 FNPDHFLDAN417 GALKKTEAFI427 PFSLGKRICL 437 GEGIARAELF447 LFFTTILQNF457 SMASPVAPED467 IDLTPQECGV477 GKIPPTYQIR 487 FLPRH
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural and thermodynamic basis of (+)-Alpha-pinene binding to human cytochrome P450 2B6. J Am Chem Soc. 2013 Jul 17;135(28):10433-40. | ||||
| REF 2 | Coumarin Derivatives as Substrate Probes of Mammalian Cytochromes P450 2B4 and 2B6: Assessing the Importance of 7-Alkoxy Chain Length, Halogen Substitution, and Non-Active Site Mutations. Biochemistry. 2016 Apr 5;55(13):1997-2007. | ||||
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