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 | 5-Cyclohexyl-1-pentyl-beta-D-maltoside | Ligand Info | |||
| Canonical SMILES | C1CCC(CC1)CCCCCOC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O | ||||
| InChI | 1S/C23H42O11/c24-11-14-16(26)17(27)19(29)23(32-14)34-21-15(12-25)33-22(20(30)18(21)28)31-10-6-2-5-9-13-7-3-1-4-8-13/h13-30H,1-12H2/t14-,15-,16-,17+,18-,19-,20-,21-,22-,23-/m1/s1 | ||||
| InChIKey | RVTGFZGNOSKUDA-ZNGNCRBCSA-N | ||||
| PubChem Compound ID | 5327073 | ||||
| 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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|
|
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
|
|||||
| PDB ID: 5UDA Crystal structure of CYP2B6 (Y226H/K262R) in complex with a monoterpene bornane | ||||||
| Method | X-ray diffraction | Resolution | 1.93 Å | Mutation | Yes | [1] |
| 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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|
|
LEU39
4.552
LEU40
4.122
LEU43
3.737
LEU44
4.153
MET46
3.903
ASP47
3.590
ARG48
3.476
ARG49
4.826
GLY50
4.003
LEU51
3.832
CYS180
4.057
PHE184
4.333
PHE188
3.628
ASP192
4.966
GLU194
3.051
PHE195
3.784
|
|||||
| PDB ID: 3IBD Crystal structure of a cytochrome P450 2B6 genetic variant in complex with the inhibitor 4-(4-chlorophenyl)imidazole | ||||||
| Method | X-ray diffraction | Resolution | 2.00 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 FLPRH
|
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|
|
LEU43
3.701
LEU44
4.922
MET46
3.811
ASP47
3.490
ARG48
3.973
GLY50
4.533
LEU51
3.588
SER54
4.625
ALA176
4.543
CYS180
4.403
PHE188
3.431
GLU194
3.345
PHE195
3.705
|
|||||
| 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 | [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 .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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU39
4.351
LEU40
4.486
LEU43
3.580
LEU44
4.601
MET46
3.614
ASP47
3.634
ARG48
3.367
GLY50
4.090
LEU51
4.306
SER54
4.785
CYS180
3.923
PHE184
4.200
PHE188
3.602
GLU194
2.796
PHE195
3.850
MET198
3.554
|
|||||
| PDB ID: 5UAP Crystal Structure of CYP2B6 (Y226H/K262R) in complex with Bornyl Bromide | ||||||
| Method | X-ray diffraction | Resolution | 2.03 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 FLPR
|
|||||
|
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:49 or .A:50 or .A:51 or .A:180 or .A:184 or .A:188 or .A:192 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:222 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
|
LEU39
4.478
LEU40
4.044
LEU43
3.744
LEU44
4.550
MET46
3.642
ASP47
3.698
ARG48
3.172
ARG49
4.885
GLY50
3.952
LEU51
3.799
CYS180
3.854
PHE184
4.283
PHE188
3.529
ASP192
4.991
GLU194
2.220
PHE195
3.737
MET198
3.625
|
|||||
| PDB ID: 3QOA Crystal structure of a human cytochrome P450 2B6 (Y226H/K262R) in complex with the inhibitor 4-Benzylpyridine. | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [4] |
| 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
|
|||||
|
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:46 or .A:47 or .A:48 or .A:49 or .A:50 or .A:51 or .A:212 or .A:215 or .A:216 or .A:219 or .A:220 or .A:223 or .A:224; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 4RQL Crystal structure of a human cytochrome P450 2B6 (Y226H/K262R) in complex with a monoterpene - sabinene | ||||||
| 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 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
|
|||||
|
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:72 or .A:180 or .A:184 or .A:188 or .A:194 or .A:195 or .A:197 or .A:198 or .A:202 or .A:212 or .A:215 or .A:216 or .A:219 or .A:220 or .A:222 or .A:223 or .A:224 or .A:225 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
|
LEU39
4.426
LEU40
4.154
LEU43
4.010
LEU44
4.881
MET46
3.684
ASP47
3.743
ARG48
3.421
GLY50
4.061
LEU51
3.824
SER54
4.871
PRO72
4.909
CYS180
3.857
PHE184
4.034
PHE188
3.724
GLU194
2.290
PHE195
3.690
LYS197
4.541
|
|||||
| PDB ID: 4RRT Crystal structure of a human cytochrome P450 2B6 (Y226H/K262R) in complex with (+)-3-carene | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [5] |
| 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 .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:49 or .A:50 or .A:51 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:241 or .A:243 or .A:244 or .A:245 or .A:247 or .A:296; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU39
4.546
LEU40
3.979
LEU43
3.395
LEU44
3.980
MET46
3.405
ASP47
3.824
ARG48
3.558
ARG49
4.857
GLY50
3.650
LEU51
4.057
CYS180
3.723
PHE184
3.997
PHE188
3.759
GLU194
3.477
PHE195
3.793
|
|||||
| 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 | [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 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
|
|||||
|
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:212 or .A:215 or .A:216 or .A:219 or .A:220 or .A:222 or .A:223 or .A:224; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| 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
|
|||||
|
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:49 or .A:50 or .A:51 or .A:180 or .A:184 or .A:188 or .A:192 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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU39
4.713
LEU40
4.098
LEU43
3.666
LEU44
3.827
MET46
3.647
ASP47
4.027
ARG48
3.365
ARG49
4.790
GLY50
3.962
LEU51
4.104
CYS180
3.735
PHE184
4.187
PHE188
3.656
ASP192
4.819
GLU194
3.651
PHE195
4.056
|
|||||
| PDB ID: 3QU8 Crystal structure of a human cytochrome P450 2B6 (Y226H/K262R) in complex with the inhibitor 4-(4-Nitrobenzyl)pyridine. | ||||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [4] |
| 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 .CM5 or .CM52 or .CM53 or :3CM5;style chemicals stick;color identity;select .A:223 or .A:226 or .A:227 or .A:228 or .A:232; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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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. | ||||
| REF 2 | 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 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 | 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 5 | 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 6 | 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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