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 | (1s,5r)-2-(Bromomethyl)-6,6-Dimethylbicyclo[3.1.1]hept-2-Ene | Ligand Info | |||
| Canonical SMILES | CC1(C2CC=C(C1C2)CBr)C | ||||
| InChI | 1S/C10H15Br/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9H,4-6H2,1-2H3/t8-,9-/m1/s1 | ||||
| InChIKey | SNAIDRDMHGKCAX-RKDXNWHRSA-N | ||||
| PubChem Compound ID | 95565527 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5UFG Crystal Structure of CYP2B6 (Y226H/K262R/I114V) in complex with myrtenyl bromide | ||||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | Yes | [1] |
| PDB Sequence |
KLPPGPRPLP
38 LLGNLLQMDR48 RGLLKSFLRF58 REKYGDVFTV68 HLGPRPVVML78 CGVEAIREAL 88 VDKAEAFSGR98 GKIAMVDPFF108 RGYGVVFANG118 NRWKVLRRFS128 VTTMRDFGMG 138 KRSVEERIQE148 EAQCLIEELR158 KSKGALMDPT168 FLFQSITANI178 ICSIVFGKRF 188 HYQDQEFLKM198 LNLFYQTFSL208 ISSVFGQLFE218 LFSGFLKHFP228 GAHRQVYKNL 238 QEINAYIGHS248 VEKHRETLDP258 SAPRDLIDTY268 LLHMEKEKSN278 AHSEFSHQNL 288 NLNTLSLFFA298 GTETTSTTLR308 YGFLLMLKYP318 HVAERVYREI328 EQVIGPHRPP 338 ELHDRAKMPY348 TEAVIYEIQR358 FSDLLPMGVP368 HIVTQHTSFR378 GYIIPKDTEV 388 FLILSTALHD398 PHYFEKPDAF408 NPDHFLDANG418 ALKKTEAFIP428 FSLGKRICLG 438 EGIARAELFL448 FFTTILQNFS458 MASPVAPEDI468 DLTPQECGVG478 KIPPTYQIRF 488 LPRH
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| PDB ID: 5UEC Crystal Structure of CYP2B6 (Y226H/K262R) in complex with myrtenyl bromide. | ||||||
| Method | X-ray diffraction | Resolution | 2.27 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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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Halogen-Pi Interactions in the Cytochrome P450 Active Site: Structural Insights into Human CYP2B6 Substrate Selectivity. ACS Chem Biol. 2017 May 19;12(5):1204-1210. | ||||
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