Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Amlodipine | Ligand Info | |||||
| Structure Description | Crystal Structure of P450 2B6 (Y226H/K262R) in complex with two molecules of Amlodipine | PDB:3UA5 | ||||
| Method | X-ray diffraction | Resolution | 2.80 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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ARG49
3.516
LEU51
3.504
LEU70
4.792
ARG73
3.681
LYS100
4.515
ILE101
3.546
ILE114
3.736
PHE115
3.408
PHE206
3.710
ILE209
4.093
SER210
3.791
GLY214
4.870
GLN215
3.275
GLU218
3.324
LEU219
3.397
PHE297
3.821
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| Ligand Name: (1s,5r)-2-(Bromomethyl)-6,6-Dimethylbicyclo[3.1.1]hept-2-Ene | Ligand Info | |||||
| Structure Description | Crystal Structure of CYP2B6 (Y226H/K262R/I114V) in complex with myrtenyl bromide | PDB:5UFG | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | Yes | [2] |
| 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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 5-Cyclohexyl-1-pentyl-beta-D-maltoside | Ligand Info | |||||
| Structure Description | Crystal Structure of CYP2B6 (Y226H/K262R/I114V) in complex with myrtenyl bromide | PDB:5UFG | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | Yes | [2] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CM5 or .CM52 or .CM53 or :3CM5;style chemicals stick;color identity;select .A:39 or .A:40 or .A:43 or .A:44 or .A:46 or .A:47 or .A:48 or .A:50 or .A:51 or .A:54 or .A:180 or .A:184 or .A:188 or .A:194 or .A:195 or .A:198 or .A:202 or .A:212 or .A:215 or .A:216 or .A:219 or .A:220 or .A:223 or .A:224 or .A:240 or .A:241 or .A:243 or .A:244 or .A:245 or .A:247 or .A:296; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU39
4.726
LEU40
4.325
LEU43
3.416
LEU44
4.077
MET46
3.605
ASP47
3.604
ARG48
3.579
GLY50
4.002
LEU51
3.985
SER54
4.660
CYS180
4.026
PHE184
4.374
PHE188
3.485
GLU194
2.919
PHE195
3.844
MET198
3.710
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Camphane | Ligand Info | |||||
| Structure Description | Crystal structure of CYP2B6 (Y226H/K262R) in complex with a monoterpene bornane | PDB:5UDA | ||||
| Method | X-ray diffraction | Resolution | 1.93 Å | Mutation | Yes | [2] |
| PDB Sequence |
GKLPPGPRPL
37 PLLGNLLQMD47 RRGLLKSFLR57 FREKYGDVFT67 VHLGPRPVVM77 LCGVEAIREA 87 LVDKAEAFSG97 RGKIAMVDPF107 FRGYGVIFAN117 GNRWKVLRRF127 SVTTMRDFGR 140 SVEERIQEEA150 QCLIEELRKS160 KGALMDPTFL170 FQSITANIIC180 SIVFGKRFHY 190 QDQEFLKMLN200 LFYQTFSLIS210 SVFGQLFELF220 SGFLKHFPGA230 HRQVYKNLQE 240 INAYIGHSVE250 KHRETLDPSA260 PRDLIDTYLL270 HMEKEKSNAH280 SEFSHQNLNL 290 NTLSLFFAGT300 ETTSTTLRYG310 FLLMLKYPHV320 AERVYREIEQ330 VIGPHRPPEL 340 HDRAKMPYTE350 AVIYEIQRFS360 DLLPMGVPHI370 VTQHTSFRGY380 IIPKDTEVFL 390 ILSTALHDPH400 YFEKPDAFNP410 DHFLDANGAL420 KKTEAFIPFS430 LGKRICLGEG 440 IARAELFLFF450 TTILQNFSMA460 SPVAPEDIDL470 TPQECGVGKI480 PPTYQIRFLP 490 R
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CAE or .CAE2 or .CAE3 or :3CAE;style chemicals stick;color identity;select .A:101 or .A:104 or .A:114 or .A:115 or .A:206 or .A:209 or .A:297 or .A:298 or .A:302 or .A:363 or .A:367 or .A:477; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (+)-alpha-Pinene | Ligand Info | |||||
| Structure Description | Crystal Structure of Cytochrome P450 2B6 (Y226H/K262R) in complex with alpha-Pinene. | PDB:4I91 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [3] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TMH or .TMH2 or .TMH3 or :3TMH;style chemicals stick;color identity;select .A:101 or .A:104 or .A:114 or .A:115 or .A:206 or .A:294 or .A:297 or .A:298 or .A:302 or .A:363 or .A:367 or .A:477; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4-(4-Chlorophenyl)-1H-imidazole | Ligand Info | |||||
| Structure Description | Crystal structure of a cytochrome P450 2B6 genetic variant in complex with the inhibitor 4-(4-chlorophenyl)imidazole | PDB:3IBD | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [4] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CPZ or .CPZ2 or .CPZ3 or :3CPZ;style chemicals stick;color identity;select .A:101 or .A:114 or .A:206 or .A:209 or .A:297 or .A:298 or .A:299 or .A:302 or .A:363 or .A:367 or .A:436 or .A:477; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: beta-D-fructofuranose | Ligand Info | |||||
| Structure Description | Crystal Structure of Cytochrome P450 2B6 (Y226H/K262R) in complex with alpha-Pinene. | PDB:4I91 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [3] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FRU or .FRU2 or .FRU3 or :3FRU;style chemicals stick;color identity;select .A:85 or .A:423 or .A:424 or .A:425 or .A:426 or .A:427 or .A:429 or .A:430 or .A:431 or .A:435 or .A:439; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (1r,2r,4r)-2-Bromo-1,7,7-Trimethylbicyclo[2.2.1]heptane | Ligand Info | |||||
| Structure Description | Crystal Structure of CYP2B6 (Y226H/K262R) in complex with Bornyl Bromide | PDB:5UAP | ||||
| Method | X-ray diffraction | Resolution | 2.03 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 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 FLPR
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .82S or .82S2 or .82S3 or :382S;style chemicals stick;color identity;select .A:101 or .A:104 or .A:108 or .A:114 or .A:115 or .A:206 or .A:209 or .A:297 or .A:298 or .A:302 or .A:363 or .A:367 or .A:477; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-Benzylpyridine | Ligand Info | |||||
| Structure Description | Crystal structure of a human cytochrome P450 2B6 (Y226H/K262R) in complex with the inhibitor 4-Benzylpyridine. | PDB:3QOA | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [5] |
| PDB Sequence |
GKLPPGPRPL
37 PLLGNLLQMD47 RRGLLKSFLR57 FREKYGDVFT67 VHLGPRPVVM77 LCGVEAIREA 87 LVDKAEAFSG97 RGKIAMVDPF107 FRGYGVIFAN117 GNRWKVLRRF127 SVTTMRDRSV 142 EERIQEEAQC152 LIEELRKSKG162 ALMDPTFLFQ172 SITANIICSI182 VFGKRFHYQD 192 QEFLKMLNLF202 YQTFSLISSV212 FGQLFELFSG222 FLKHFPGAHR232 QVYKNLQEIN 242 AYIGHSVEKH252 RETLDPSAPR262 DLIDTYLLHM272 EKEKSNAHSE282 FSHQNLNLNT 292 LSLFFAGTET302 TSTTLRYGFL312 LMLKYPHVAE322 RVYREIEQVI332 GPHRPPELHD 342 RAKMPYTEAV352 IYEIQRFSDL362 LPMGVPHIVT372 QHTSFRGYII382 PKDTEVFLIL 392 STALHDPHYF402 EKPDAFNPDH412 FLDANGALKK422 TEAFIPFSLG432 KRICLGEGIA 442 RAELFLFFTT452 ILQNFSMASP462 VAPEDIDLTP472 QECGVGKIPP482 TYQIRFLPRH 492
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3QO or .3QO2 or .3QO3 or :33QO;style chemicals stick;color identity;select .A:101 or .A:104 or .A:114 or .A:115 or .A:206 or .A:209 or .A:297 or .A:298 or .A:302 or .A:362 or .A:363 or .A:367 or .A:436 or .A:477; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Sabinene | Ligand Info | |||||
| Structure Description | Crystal structure of a human cytochrome P450 2B6 (Y226H/K262R) in complex with a monoterpene - sabinene | PDB:4RQL | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [6] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SNE or .SNE2 or .SNE3 or :3SNE;style chemicals stick;color identity;select .A:101 or .A:114 or .A:115 or .A:206 or .A:209 or .A:297 or .A:298 or .A:302 or .A:363 or .A:367 or .A:477; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (+)-3-Carene | Ligand Info | |||||
| Structure Description | Crystal structure of a human cytochrome P450 2B6 (Y226H/K262R) in complex with (+)-3-carene | PDB:4RRT | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [6] |
| PDB Sequence |
GKLPPGPRPL
37 PLLGNLLQMD47 RRGLLKSFLR57 FREKYGDVFT67 VHLGPRPVVM77 LCGVEAIREA 87 LVDKAEAFSG97 RGKIAMVDPF107 FRGYGVIFAN117 GNRWKVLRRF127 SVTTMRDFKR 140 SVEERIQEEA150 QCLIEELRKS160 KGALMDPTFL170 FQSITANIIC180 SIVFGKRFHY 190 QDQEFLKMLN200 LFYQTFSLIS210 SVFGQLFELF220 SGFLKHFPGA230 HRQVYKNLQE 240 INAYIGHSVE250 KHRETLDPSA260 PRDLIDTYLL270 HMEKEKSNAH280 SEFSHQNLNL 290 NTLSLFFAGT300 ETTSTTLRYG310 FLLMLKYPHV320 AERVYREIEQ330 VIGPHRPPEL 340 HDRAKMPYTE350 AVIYEIQRFS360 DLLPMGVPHI370 VTQHTSFRGY380 IIPKDTEVFL 390 ILSTALHDPH400 YFEKPDAFNP410 DHFLDANGAL420 KKTEAFIPFS430 LGKRICLGEG 440 IARAELFLFF450 TTILQNFSMA460 SPVAPEDIDL470 TPQECGVGKI480 PPTYQIRFLP 490 R
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3V4 or .3V42 or .3V43 or :33V4;style chemicals stick;color identity;select .A:101 or .A:114 or .A:115 or .A:206 or .A:209 or .A:297 or .A:298 or .A:302 or .A:363 or .A:367 or .A:477; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-(4-Nitrobenzyl)pyridine | Ligand Info | |||||
| Structure Description | Crystal structure of a human cytochrome P450 2B6 (Y226H/K262R) in complex with the inhibitor 4-(4-Nitrobenzyl)pyridine. | PDB:3QU8 | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [5] |
| PDB Sequence |
GKLPPGPRPL
37 PLLGNLLQMD47 RRGLLKSFLR57 FREKYGDVFT67 VHLGPRPVVM77 LCGVEAIREA 87 LVDKAEAFSG97 RGKIAMVDPF107 FRGYGVIFAN117 GNRWKVLRRF127 SVTTMRDFGM 137 SVEERIQEEA150 QCLIEELRKS160 KGALMDPTFL170 FQSITANIIC180 SIVFGKRFHY 190 QDQEFLKMLN200 LFYQTFSLIS210 SVFGQLFELF220 SGFLKHFPGA230 HRQVYKNLQE 240 INAYIGHSVE250 KHRETLDPSA260 PRDLIDTYLL270 HMEKEKSNAH280 SEFSHQNLNL 290 NTLSLFFAGT300 ETTSTTLRYG310 FLLMLKYPHV320 AERVYREIEQ330 VIGPHRPPEL 340 HDRAKMPYTE350 AVIYEIQRFS360 DLLPMGVPHI370 VTQHTSFRGY380 IIPKDTEVFL 390 ILSTALHDPH400 YFEKPDAFNP410 DHFLDANGAL420 KKTEAFIPFS430 LGKRICLGEG 440 IARAELFLFF450 TTILQNFSMA460 SPVAPEDIDL470 TPQECGVGKI480 PPTYQIRFLP 490 RH
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3QU or .3QU2 or .3QU3 or :33QU;style chemicals stick;color identity;select .A:206 or .A:298 or .A:301 or .A:302 or .A:363 or .A:367 or .A:436; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2R,4S)-6-chloro-4-(cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazine | Ligand Info | |||||
| Structure Description | Crystal Structure of human Cytochrome P450 2B6 (Y226H/K262R) in complex with an analog of a drug Efavirenz | PDB:5WBG | ||||
| Method | X-ray diffraction | Resolution | 2.99 Å | Mutation | Yes | [7] |
| 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 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 LPR
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9ZJ or .9ZJ2 or .9ZJ3 or :39ZJ;style chemicals stick;color identity;select .A:101 or .A:104 or .A:108 or .A:114 or .A:115 or .A:206 or .A:209 or .A:238 or .A:293 or .A:294 or .A:297 or .A:298 or .A:301 or .A:302 or .A:363 or .A:367 or .A:477; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Cyclohexanepentanol | Ligand Info | |||||
| Structure Description | Crystal Structure of human Cytochrome P450 2B6 (Y226H/K262R) in complex with an analog of a drug Efavirenz | PDB:5WBG | ||||
| Method | X-ray diffraction | Resolution | 2.99 Å | Mutation | Yes | [7] |
| 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 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 LPR
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Click to Show 3D Structure of This Binding Site
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Conformational adaptation of human cytochrome P450 2B6 and rabbit cytochrome P450 2B4 revealed upon binding multiple amlodipine molecules. Biochemistry. 2012 Sep 18;51(37):7225-38. | ||||
| REF 2 | 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. | ||||
| REF 3 | 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 4 | Crystal structure of a cytochrome P450 2B6 genetic variant in complex with the inhibitor 4-(4-chlorophenyl)imidazole at 2.0-A resolution. Mol Pharmacol. 2010 Apr;77(4):529-38. | ||||
| REF 5 | Structures of cytochrome P450 2B6 bound to 4-benzylpyridine and 4-(4-nitrobenzyl)pyridine: insight into inhibitor binding and rearrangement of active site side chains. Mol Pharmacol. 2011 Dec;80(6):1047-55. | ||||
| REF 6 | Structural and biophysical characterization of human cytochromes P450 2B6 and 2A6 bound to volatile hydrocarbons: analysis and comparison. Mol Pharmacol. 2015 Apr;87(4):649-59. | ||||
| REF 7 | Crystal Structure of CYP2B6 in Complex with an Efavirenz Analog. Int J Mol Sci. 2018 Mar 29;19(4):1025. | ||||
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