Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T82702 | Target Info | |||
| Target Name | Pregnane X receptor (NR1I2) | ||||
| Synonyms | Steroid and xenobiotic receptor; SXR; PXR; Orphan nuclear receptor PXR; Orphan nuclear receptor PAR1; Nuclear receptor subfamily 1 group I member 2 | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | NR1I2 | ||||
| Biochemical Class | Nuclear hormone receptor | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Clotrimazole | Ligand Info | |||||
| Structure Description | Crystal structure of the hPXR-LBD in complex with clotrimazole | PDB:7AXA | ||||
| Method | X-ray diffraction | Resolution | 2.26 Å | Mutation | No | [1] |
| PDB Sequence |
GLTEEQRMMI
151 RELMDAQMKT161 FDTTFSHFKN171 FRLPGVEAAK198 WSQVRKDLCS208 LKVSLQLRGE 218 DGSVWNYKPP228 ADSGGKEIFS238 LLPHMADMST248 YMFKGIISFA258 KVISYFRDLP 268 IEDQISLLKG278 AAFELCQLRF288 NTVFNAETGT298 WECGRLSYCL308 EDQQLLLEPM 323 LKFHYMLKKL333 QLHEEEYVLM343 QAISLFSPDR353 PGVLQHRVVD363 QLQEQFAITL 373 KSYIECNRPQ383 PAHRFLFLKI393 MAMLTELRSI403 NAQHTQRLLR413 IQDIHPFATP 423 LMQELFGITG433 SL
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Estradiol | Ligand Info | |||||
| Structure Description | Crystal structure of the hPXR-LBD in complex with estradiol and endosulfan | PDB:7AXK | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [1] |
| PDB Sequence |
GLTEEQRMMI
151 RELMDAQMKT161 FDTTFSHFKN171 FRLPGVEAAK198 WSQVRKDLCS208 LKVSLQLRGE 218 DGSVWNYKPP228 ADSGGKEIFS238 LLPHMADMST248 YMFKGIISFA258 KVISYFRDLP 268 IEDQISLLKG278 AAFELCQLRF288 NTVFNAETGT298 WECGRLSYCL308 EDFQQLLLEP 322 MLKFHYMLKK332 LQLHEEEYVL342 MQAISLFSPD352 RPGVLQHRVV362 DQLQEQFAIT 372 LKSYIECNRP382 QPAHRFLFLK392 IMAMLTELRS402 INAQHTQRLL412 RIQDIHPFAT 422 PLMQELFGIT432 GS
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Ethinyl estradiol | Ligand Info | |||||
| Structure Description | Crystal structure of the hPXR-LBD in complex with the synthetic estrogen 17alpha-ethinylestradiol | PDB:4X1F | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [2] |
| PDB Sequence |
GLTEEQRMMI
151 RELMDAQMKT161 FDTTFSHFKN171 FRLPGVEAAK198 WSQVRKDLCS208 LKVSLQLRGE 218 DGSVWNYKPP228 ADSGGKEIFS238 LLPHMADMST248 YMFKGIISFA258 KVISYFRDLP 268 IEDQISLLKG278 AAFELCQLRF288 NTVFNAETGT298 WECGRLSYCL308 EDQQLLLEPM 323 LKFHYMLKKL333 QLHEEEYVLM343 QAISLFSPDR353 PGVLQHRVVD363 QLQEQFAITL 373 KSYIECNRPQ383 PAHRFLFLKI393 MAMLTELRSI403 NAQHTQRLLR413 IQDIHPFATP 423 LMQELFGITG433 S
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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 .3WF or .3WF2 or .3WF3 or :33WF;style chemicals stick;color identity;select .A:202 or .A:205 or .A:206 or .A:208 or .A:209 or .A:240 or .A:243 or .A:244 or .A:247 or .A:251 or .A:281 or .A:407 or .A:410 or .A:411 or .A:414 or .A:420 or .A:425 or .A:429; 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: Rifampin | Ligand Info | |||||
| Structure Description | Structural Disorder in the Complex of Human PXR and the Macrolide Antibiotic Rifampicin | PDB:1SKX | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [3] |
| PDB Sequence |
LTEEQRMMIR
152 ELMDAQMKTF162 DTTFSHFKNF172 RLPGVKVSLQ214 LRGEDGSVWN224 YKPPIFSLLP 241 HMADMSTYMF251 KGIISFAKVI261 SYFRDLPIED271 QISLLKGAAF281 ELCQLRFNTV 291 FNAETGTWEC301 GRLSYCLELL319 LEPMLKFHYM329 LKKLQLHEEE339 YVLMQAISLF 349 SPDRPGVLQH359 RVVDQLQEQF369 AITLKSYIEC379 NRPQPAHRFL389 FLKIMAMLTE 399 LRSINAQHTQ409 RLLRIQDIHP419 FATPLMQELF429 GI
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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 .RFP or .RFP2 or .RFP3 or :3RFP;style chemicals stick;color identity;select .A:210 or .A:211 or .A:239 or .A:240 or .A:243 or .A:244 or .A:246 or .A:247 or .A:250 or .A:251 or .A:281 or .A:284 or .A:285 or .A:288 or .A:299 or .A:306 or .A:308 or .A:323 or .A:324 or .A:327 or .A:407 or .A:410 or .A:411 or .A:414 or .A:420 or .A:425 or .A:429; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LYS210
3.228
VAL211
3.441
LEU239
4.219
LEU240
3.447
MET243
2.947
ALA244
4.879
MET246
4.418
SER247
3.193
MET250
4.167
PHE251
3.688
PHE281
3.693
CYS284
3.646
GLN285
2.760
PHE288
3.861
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| Ligand Name: Dabrafenib | Ligand Info | |||||
| Structure Description | human PXR LBD bound to GSK001 | PDB:7RIV | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [4] |
| PDB Sequence |
GLTEEQRMMI
151 RELMDAQMKT161 FDTTFSHFKN171 FRLPGAAKWS200 QVRKDLCSLK210 VSLQLRGEDG 220 SVWNYKPPAD230 SKEIFSLLPH242 MADMSTYMFK252 GIISFAKVIS262 YFRDLPIEDQ 272 ISLLKGAAFE282 LCQLRFNTVF292 NAETGTWECG302 RLSYCLEDGG314 FQQLLLEPML 324 KFHYMLKKLQ334 LHEEEYVLMQ344 AISLFSPDRP354 GVLQHRVVDQ364 LQEQFAITLK 374 SYIECNRPQP384 AHRFLFLKIM394 AMLTELRSIN404 AQHTQRLLRI414 QDIHPFATPL 424 MQELFGITGS434
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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 .P06 or .P062 or .P063 or :3P06;style chemicals stick;color identity;select .A:209 or .A:211 or .A:243 or .A:246 or .A:247 or .A:251 or .A:281 or .A:284 or .A:285 or .A:288 or .A:299 or .A:306 or .A:323 or .A:407 or .A:408 or .A:410 or .A:411 or .A:414 or .A:420 or .A:425 or .A:429; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU209
4.728
VAL211
4.514
MET243
3.422
MET246
4.954
SER247
2.481
PHE251
3.775
PHE281
3.313
CYS284
3.432
GLN285
2.756
PHE288
3.657
TRP299
3.370
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Tributylstannanyl | Ligand Info | |||||
| Structure Description | Crystal structure of the hPXR-LBD in complex with tributyltin | PDB:7AXG | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [1] |
| PDB Sequence |
GLTEEQRMMI
151 RELMDAQMKT161 FDTTFSHFKN171 FRLPGVAKWS200 QVRKDLCSLK210 VSLQLRGEDG 220 SVWNYKPPAD230 KEIFSLLPHM243 ADMSTYMFKG253 IISFAKVISY263 FRDLPIEDQI 273 SLLKGAAFEL283 CQLRFNTVFN293 AETGTWECGR303 LSYCLEDGFQ316 QLLLEPMLKF 326 HYMLKKLQLH336 EEEYVLMQAI346 SLFSPDRPGV356 LQHRVVDQLQ366 EQFAITLKSY 376 IECNRPQPAH386 RFLFLKIMAM396 LTELRSINAQ406 HTQRLLRIQD416 IHPFATPLMQ 426 ELFGITGSL
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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 .TBY or .TBY2 or .TBY3 or :3TBY;style chemicals stick;color identity;select .A:207 or .A:209 or .A:211 or .A:239 or .A:242 or .A:243 or .A:246 or .A:247 or .A:251 or .A:281 or .A:284 or .A:285 or .A:288 or .A:299 or .A:306 or .A:323 or .A:327 or .A:407 or .A:411 or .A:425 or .A:429; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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CYS207
1.975
LEU209
4.523
VAL211
4.069
LEU239
4.025
HIS242
4.344
MET243
3.481
MET246
3.453
SER247
2.893
PHE251
3.815
PHE281
3.683
CYS284
2.295
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| Ligand Name: SR12813 | Ligand Info | |||||
| Structure Description | Crystal Structure of the human PXR-LBD in complex with an SRC-1 coactivator peptide and SR12813 | PDB:1NRL | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [5] |
| PDB Sequence |
GLTEEQRMMI
151 RELMDAQMKT161 FDTTFSHFKN171 FRLPGVSREE195 AAKWSQVRKD205 LCSLKVSLQL 215 RGEDGSVWNY225 KPPADSGGKE235 IFSLLPHMAD245 MSTYMFKGII255 SFAKVISYFR 265 DLPIEDQISL275 LKGAAFELCQ285 LRFNTVFNAE295 TGTWECGRLS305 YCLEDTAGGF 315 QQLLLEPMLK325 FHYMLKKLQL335 HEEEYVLMQA345 ISLFSPDRPG355 VLQHRVVDQL 365 QEQFAITLKS375 YIECNRPQPA385 HRFLFLKIMA395 MLTELRSINA405 QHTQRLLRIQ 415 DIHPFATPLM425 QELFGITG
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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 .SRL or .SRL2 or .SRL3 or :3SRL;style chemicals stick;color identity;select .A:209 or .A:211 or .A:240 or .A:243 or .A:244 or .A:246 or .A:247 or .A:251 or .A:281 or .A:285 or .A:288 or .A:299 or .A:306 or .A:323 or .A:324 or .A:327 or .A:407 or .A:408 or .A:410 or .A:411 or .A:420 or .A:425 or .A:429; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU209
3.840
VAL211
4.678
LEU240
4.283
MET243
3.198
ALA244
3.241
MET246
3.734
SER247
2.875
PHE251
3.428
PHE281
3.770
GLN285
3.186
PHE288
3.836
TRP299
3.686
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Fipronil | Ligand Info | |||||
| Structure Description | Crystal structure of the hPXR-LBD in complex with fipronil | PDB:7AXD | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [1] |
| PDB Sequence |
GLTEEQRMMI
151 RELMDAQMKT161 FDTTFSHFKN171 FRLPGVAAKW199 SQVRKDLCSL209 KVSLQLRGED 219 GSVWNYKPPA229 DSGGKEIFSL239 LPHMADMSTY249 MFKGIISFAK259 VISYFRDLPI 269 EDQISLLKGA279 AFELCQLRFN289 TVFNAETGTW299 ECGRLSYCLE309 DFQQLLLEPM 323 LKFHYMLKKL333 QLHEEEYVLM343 QAISLFSPDR353 PGVLQHRVVD363 QLQEQFAITL 373 KSYIECNRPQ383 PAHRFLFLKI393 MAMLTELRSI403 NAQHTQRLLR413 IQDIHPFATP 423 LMQELFGITG433 S
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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 .S6W or .S6W2 or .S6W3 or :3S6W;style chemicals stick;color identity;select .A:211 or .A:243 or .A:246 or .A:247 or .A:251 or .A:280 or .A:281 or .A:284 or .A:285 or .A:288 or .A:299 or .A:301 or .A:306 or .A:323 or .A:327 or .A:407 or .A:425 or .A:429; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: PNU-142721 | Ligand Info | |||||
| Structure Description | Activation of the Human Nuclear Xenobiotic Receptor PXR by the Reverse Transcriptase-Targeted Anti-HIV Drug PNU-142721 | PDB:3R8D | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [6] |
| PDB Sequence |
GLTEEQRMMI
151 RELMDAQMKT161 FDTTFSHFKN171 FRLPGKWSQV202 RKDLCSLKVS212 LQLRGEDGSV 222 WNYKPPADSG232 GKEIFSLLPH242 MADMSTYMFK252 GIISFAKVIS262 YFRDLPIEDQ 272 ISLLKGAAFE282 LCQLRFNTVF292 NAETGTWECG302 RLSYCLEFQQ317 LLLEPMLKFH 327 YMLKKLQLHE337 EEYVLMQAIS347 LFSPDRPGVL357 QHRVVDQLQE367 QFAITLKSYI 377 ECNRPQPAHR387 FLFLKIMAML397 TELRSINAQH407 TQRLLRIQDI417 HPFATPLMQE 427 LFGI
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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 .PNU or .PNU2 or .PNU3 or :3PNU;style chemicals stick;color identity;select .A:240 or .A:243 or .A:246 or .A:247 or .A:281 or .A:285 or .A:288 or .A:299 or .A:306 or .A:327 or .A:407 or .A:411 or .A:414 or .A:420 or .A:425 or .A:429; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: T0901317 | Ligand Info | |||||
| Structure Description | Crystal Structure of the Human Pregnane X Receptor LBD in complex with an SRC-1 coactivator peptide and T0901317 | PDB:2O9I | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [7] |
| PDB Sequence |
GLTEEQRMMI
151 RELMDAQMKT161 FDTTFSHFKN171 FRLPGVLSRE194 EAAKWSQVRK204 DLCSLKVSLQ 214 LRGEDGSVWN224 YKPPADSGGK234 EIFSLLPHMA244 DMSTYMFKGI254 ISFAKVISYF 264 RDLPIEDQIS274 LLKGAAFELS284 QLRFNTVFNA294 ETGTWECGRL304 SYCLEDTAGG 314 FQQLLLEPML324 KFHYMLKKLQ334 LHEEEYVLMQ344 AISLFSPDRP354 GVLQHRVVDQ 364 LQEQFAITLK374 SYIECNRPQP384 AHRFLFLKIM394 AMLTELRSIN404 AQHTQRLLRI 414 QDIHPFATPL424 MQELFGITG
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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 .444 or .4442 or .4443 or :3444;style chemicals stick;color identity;select .A:206 or .A:208 or .A:209 or .A:210 or .A:211 or .A:240 or .A:243 or .A:244 or .A:246 or .A:247 or .A:281 or .A:285 or .A:288 or .A:299 or .A:301 or .A:306 or .A:308 or .A:323 or .A:324 or .A:327 or .A:407 or .A:410 or .A:411 or .A:414 or .A:420 or .A:425; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU206
3.933
SER208
4.746
LEU209
2.762
LYS210
4.739
VAL211
3.490
LEU240
3.575
MET243
3.210
ALA244
4.403
MET246
3.637
SER247
3.826
PHE281
4.303
GLN285
2.815
PHE288
3.395
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| Ligand Name: (2S)-2-({[3'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]oxy}methyl)-2,3-dihydro-7H-[1,3]oxazolo[3,2-a]pyrimidin-7-one | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF PXR IN COMPLEX WITH COMPOUND 7 | PDB:6DUP | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [8] |
| PDB Sequence |
GLTEEQRMMI
151 RELMDAQMKT161 FDTTFSHFKN171 FRLPGVSREE195 AAKWSQVRKD205 LCSLKVSLQL 215 RGEDGSVWNY225 KPPADSGGKE235 IFSLLPHMAD245 MSTYMFKGII255 SFAKVISYFR 265 DLPIEDQISL275 LKGAAFELCQ285 LRFNTVFNAE295 TGTWECGRLS305 YCLLLEPMLK 325 FHYMLKKLQL335 HEEEYVLMQA345 ISLFSPDRPG355 VLQHRVVDQL365 QEQFAITLKS 375 YIECNRPQPA385 HRFLFLKIMA395 MLTELRSINA405 QHTQRLLRIQ415 DIHPFATPLM 425 QELFGISSLT446 ERHKILHRLL456 QE
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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 .HCJ or .HCJ2 or .HCJ3 or :3HCJ;style chemicals stick;color identity;select .A:209 or .A:211 or .A:243 or .A:244 or .A:246 or .A:247 or .A:251 or .A:281 or .A:285 or .A:288 or .A:299 or .A:306 or .A:323 or .A:327 or .A:407 or .A:411 or .A:420 or .A:425 or .A:429; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2Z,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid | Ligand Info | |||||
| Structure Description | Tethered PXR-LBD/SRC-1p bound to Garcinoic Acid | PDB:6P2B | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [9] |
| PDB Sequence |
GLTEEQRMMI
151 RELMDAQMKT161 FDTTFSHFKN171 FRLPGVPSRE194 EAAKWSQVRK204 DLCSLKVSLQ 214 LRGEDGSVWN224 YKPPADSGGK234 EIFSLLPHMA244 DMSTYMFKGI254 ISFAKVISYF 264 RDLPIEDQIS274 LLKGAAFELC284 QLRFNTVFNA294 ETGTWECGRL304 SYCLEFQQLL 319 LEPMLKFHYM329 LKKLQLHEEE339 YVLMQAISLF349 SPDRPGVLQH359 RVVDQLQEQF 369 AITLKSYIEC379 NRPQPAHRFL389 FLKIMAMLTE399 LRSINAQHTQ409 RLLRIQDIHP 419 FATPLMQELF429 GITSSLTERH449 KILHRLLQE
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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 .NQD or .NQD2 or .NQD3 or :3NQD;style chemicals stick;color identity;select .A:206 or .A:209 or .A:210 or .A:211 or .A:240 or .A:243 or .A:244 or .A:246 or .A:247 or .A:281 or .A:285 or .A:288 or .A:299 or .A:306 or .A:323 or .A:327 or .A:407 or .A:410 or .A:411 or .A:414 or .A:420 or .A:425; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU206
3.713
LEU209
3.425
LYS210
4.934
VAL211
4.380
LEU240
3.820
MET243
3.151
ALA244
3.705
MET246
2.852
SER247
2.661
PHE281
4.482
GLN285
3.050
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| Ligand Name: 4-[[(1~{S})-1-[2,5-bis(fluoranyl)phenyl]ethyl]amino]-5-chloranyl-2-fluoranyl-~{N}-(1,3-thiazol-4-yl)benzenesulfonamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF PXR IN COMPLEX WITH XPC-7455 | PDB:6S41 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [10] |
| PDB Sequence |
LTEEQRMMIR
152 ELMDAQMKTF162 DTTFSHFKNF172 RLPGVEEAAK198 WSQVRKDLCS208 LKVSLQLRGE 218 DGSVWNYKPP228 ADSGGKEIFS238 LLPHMADMST248 YMFKGIISFA258 KVISYFRDLP 268 IEDQISLLKG278 AAFELCQLRF288 NTVFNAETGT298 WECGRLSYCL308 EDTQLLLEPM 323 LKFHYMLKKL333 QLHEEEYVLM343 QAISLFSPDR353 PGVLQHRVVD363 QLQEQFAITL 373 KSYIECNRPQ383 PAHRFLFLKI393 MAMLTELRSI403 NAQHTQRLLR413 IQDIHPFATP 423 LMQELFGITS682 LTERHKILHR692 LLQE
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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 .KUB or .KUB2 or .KUB3 or :3KUB;style chemicals stick;color identity;select .A:206 or .A:209 or .A:211 or .A:240 or .A:243 or .A:244 or .A:246 or .A:247 or .A:251 or .A:281 or .A:285 or .A:288 or .A:299 or .A:306 or .A:308 or .A:323 or .A:324 or .A:327 or .A:407 or .A:411 or .A:414 or .A:420 or .A:425 or .A:429; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU206
4.963
LEU209
3.666
VAL211
3.972
LEU240
3.427
MET243
3.188
ALA244
4.446
MET246
3.391
SER247
2.679
PHE251
4.491
PHE281
3.447
GLN285
3.417
PHE288
3.776
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| Ligand Name: Heptachlor Epoxide A | Ligand Info | |||||
| Structure Description | Crystal structure of the hPXR-LBD in complex with estradiol and heptachlor endo-epoxide | PDB:7AXL | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [1] |
| PDB Sequence |
VQGLTEEQRM
149 MIRELMDAQM159 KTFDTTFSHF169 KNFRLPGVAA197 KWSQVRKDLC207 SLKVSLQLRG 217 EDGSVWNYKP227 PADSGGKEIF237 SLLPHMADMS247 TYMFKGIISF257 AKVISYFRDL 267 PIEDQISLLK277 GAAFELCQLR287 FNTVFNAETG297 TWECGRLSYC307 LEDTAGGFQQ 317 LLLEPMLKFH327 YMLKKLQLHE337 EEYVLMQAIS347 LFSPDRPGVL357 QHRVVDQLQE 367 QFAITLKSYI377 ECNRPQPAHR387 FLFLKIMAML397 TELRSINAQH407 TQRLLRIQDI 417 HPFATPLMQE427 LFGITGS
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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 .S65 or .S652 or .S653 or :3S65;style chemicals stick;color identity;select .A:209 or .A:211 or .A:243 or .A:246 or .A:247 or .A:281 or .A:284 or .A:285 or .A:288 or .A:299 or .A:306 or .A:323 or .A:327 or .A:407; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Oxadiazon | Ligand Info | |||||
| Structure Description | Crystal structure of the hPXR-LBD in complex with oxadiazon | PDB:7AXE | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [1] |
| PDB Sequence |
VQGLTEEQRM
149 MIRELMDAQM159 KTFDTTFSHF169 KNFRLPGVLA196 AKWSQVRKDL206 CSLKVSLQLR 216 GEDGSVWNYK226 PPADSGGKEI236 FSLLPHMADM246 STYMFKGIIS256 FAKVISYFRD 266 LPIEDQISLL276 KGAAFELCQL286 RFNTVFNAET296 GTWECGRLSY306 CLEDGGFQQL 318 LLEPMLKFHY328 MLKKLQLHEE338 EYVLMQAISL348 FSPDRPGVLQ358 HRVVDQLQEQ 368 FAITLKSYIE378 CNRPQPAHRF388 LFLKIMAMLT398 ELRSINAQHT408 QRLLRIQDIH 418 PFATPLMQEL428 FGITGS
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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 .S6Z or .S6Z2 or .S6Z3 or :3S6Z;style chemicals stick;color identity;select .A:209 or .A:211 or .A:240 or .A:243 or .A:244 or .A:246 or .A:247 or .A:251 or .A:281 or .A:284 or .A:285 or .A:288 or .A:299 or .A:306 or .A:323 or .A:327 or .A:407 or .A:411 or .A:420 or .A:425 or .A:429; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU209
3.896
VAL211
4.984
LEU240
4.233
MET243
3.584
ALA244
3.827
MET246
3.494
SER247
3.402
PHE251
3.808
PHE281
3.908
CYS284
3.597
GLN285
3.436
|
|||||
| Ligand Name: Endosulfan | Ligand Info | |||||
| Structure Description | Crystal structure of the hPXR-LBD in complex with estradiol and endosulfan | PDB:7AXK | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [1] |
| PDB Sequence |
GLTEEQRMMI
151 RELMDAQMKT161 FDTTFSHFKN171 FRLPGVEAAK198 WSQVRKDLCS208 LKVSLQLRGE 218 DGSVWNYKPP228 ADSGGKEIFS238 LLPHMADMST248 YMFKGIISFA258 KVISYFRDLP 268 IEDQISLLKG278 AAFELCQLRF288 NTVFNAETGT298 WECGRLSYCL308 EDFQQLLLEP 322 MLKFHYMLKK332 LQLHEEEYVL342 MQAISLFSPD352 RPGVLQHRVV362 DQLQEQFAIT 372 LKSYIECNRP382 QPAHRFLFLK392 IMAMLTELRS402 INAQHTQRLL412 RIQDIHPFAT 422 PLMQELFGIT432 GS
|
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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 .S68 or .S682 or .S683 or :3S68;style chemicals stick;color identity;select .A:209 or .A:211 or .A:243 or .A:246 or .A:247 or .A:250 or .A:284 or .A:285 or .A:288 or .A:299 or .A:301 or .A:306 or .A:323 or .A:327; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Ferutinine | Ligand Info | |||||
| Structure Description | Crystal structure of the hPXR-LBD in complex with ferutinine | PDB:7AXC | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [1] |
| PDB Sequence |
GLTEEQRMMI
151 RELMDAQMKT161 FDTTFSHFKN171 FRLPGAAKWS200 QVRKDLCKVS212 LQLRGEDGSV 222 WNYKPPADEI236 FSLLPHMADM246 STYMFKGIIS256 FAKVISYFRD266 LPIEDQISLL 276 KGAAFELCQL286 RFNTVFNAET296 GTWECGRLSY306 CLEDFQQLLL320 EPMLKFHYML 330 KKLQLHEEEY340 VLMQAISLFS350 PDRPGVLQHR360 VVDQLQEQFA370 ITLKSYIECN 380 RPQPAHRFLF390 LKIMAMLTEL400 RSINAQHTQR410 LLRIQDIHPF420 ATPLMQELFG 430 ITGS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .27H or .27H2 or .27H3 or :327H;style chemicals stick;color identity;select .A:243 or .A:246 or .A:247 or .A:281 or .A:285 or .A:288 or .A:299 or .A:306 or .A:321 or .A:323 or .A:324 or .A:327 or .A:403 or .A:407 or .A:410; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: (-)cis-Chlordane | Ligand Info | |||||
| Structure Description | Crystal structure of the hPXR-LBD in complex with estradiol and cis-chlordane | PDB:7AXI | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [1] |
| PDB Sequence |
GLTEEQRMMI
151 RELMDAQMKT161 FDTTFSHFKN171 FRLPGVEAAK198 WSQVRKDLCS208 LKVSLQLRGE 218 DGSVWNYKPP228 ADSGGKEIFS238 LLPHMADMST248 YMFKGIISFA258 KVISYFRDLP 268 IEDQISLLKG278 AAFELCQLRF288 NTVFNAETGT298 WECGRLSYCL308 EDFQQLLLEP 322 MLKFHYMLKK332 LQLHEEEYVL342 MQAISLFSPD352 RPGVLQHRVV362 DQLQEQFAIT 372 LKSYIECNRP382 QPAHRFLFLK392 IMAMLTELRS402 INAQHTQRLL412 RIQDIHPFAT 422 PLMQELFGIT432 GS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S6E or .S6E2 or .S6E3 or :3S6E;style chemicals stick;color identity;select .A:209 or .A:211 or .A:243 or .A:244 or .A:246 or .A:247 or .A:250 or .A:281 or .A:284 or .A:285 or .A:288 or .A:299 or .A:306 or .A:323 or .A:407; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Hydroxy-5-isobutyryl-6-methyl-1,3,7-tris-(3-methyl-but-2-enyl)-6-(4-methyl-pent-3-enyl)-bicyclo[3.3.1]non-3-ene-2,9-dione | Ligand Info | |||||
| Structure Description | Crystal Structure of the Human Pregane X Receptor Ligand Binding Domain in Complex with Hyperforin, a Constituent of St. John's Wort | PDB:1M13 | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [11] |
| PDB Sequence |
GLTEEQRMMI
151 RELMDAQMKT161 FDTTFSHFKN171 FRLPGVKWSQ201 VRKDLCSLKV211 SLQLRGEDGS 221 VWNYKPPADS231 GGKEIFSLLP241 HMADMSTYMF251 KGIISFAKVI261 SYFRDLPIED 271 QISLLKGAAF281 ELCQLRFNTV291 FNAETGTWEC301 GRLSYCLEDT311 AGGFQQLLLE 321 PMLKFHYMLK331 KLQLHEEEYV341 LMQAISLFSP351 DRPGVLQHRV361 VDQLQEQFAI 371 TLKSYIECNR381 PQPAHRFLFL391 KIMAMLTELR401 SINAQHTQRL411 LRIQDIHPFA 421 TPLMQELFGI431 TGS
|
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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 .HYF or .HYF2 or .HYF3 or :3HYF;style chemicals stick;color identity;select .A:206 or .A:209 or .A:211 or .A:239 or .A:240 or .A:243 or .A:244 or .A:246 or .A:247 or .A:250 or .A:251 or .A:281 or .A:284 or .A:285 or .A:288 or .A:299 or .A:306 or .A:323 or .A:324 or .A:327 or .A:407 or .A:410 or .A:411 or .A:414 or .A:420 or .A:425; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU206
4.337
LEU209
3.366
VAL211
4.003
LEU239
4.152
LEU240
3.317
MET243
3.285
ALA244
4.666
MET246
4.044
SER247
2.513
MET250
4.254
PHE251
4.236
PHE281
3.568
CYS284
2.848
|
|||||
| Ligand Name: alpha-Chlordane | Ligand Info | |||||
| Structure Description | Crystal structure of the hPXR-LBD in complex with estradiol and cis-chlordane | PDB:7AXI | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [1] |
| PDB Sequence |
GLTEEQRMMI
151 RELMDAQMKT161 FDTTFSHFKN171 FRLPGVEAAK198 WSQVRKDLCS208 LKVSLQLRGE 218 DGSVWNYKPP228 ADSGGKEIFS238 LLPHMADMST248 YMFKGIISFA258 KVISYFRDLP 268 IEDQISLLKG278 AAFELCQLRF288 NTVFNAETGT298 WECGRLSYCL308 EDFQQLLLEP 322 MLKFHYMLKK332 LQLHEEEYVL342 MQAISLFSPD352 RPGVLQHRVV362 DQLQEQFAIT 372 LKSYIECNRP382 QPAHRFLFLK392 IMAMLTELRS402 INAQHTQRLL412 RIQDIHPFAT 422 PLMQELFGIT432 GS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S6H or .S6H2 or .S6H3 or :3S6H;style chemicals stick;color identity;select .A:209 or .A:211 or .A:243 or .A:246 or .A:247 or .A:250 or .A:281 or .A:284 or .A:285 or .A:288 or .A:299 or .A:306 or .A:323 or .A:327 or .A:407; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: trans-Nonachlor | Ligand Info | |||||
| Structure Description | Crystal structure of the hPXR-LBD in complex with the synthetic estrogen 17alpha-ethinylestradiol and the pesticide trans-nonachlor | PDB:4X1G | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [2] |
| PDB Sequence |
GLTEEQRMMI
151 RELMDAQMKT161 FDTTFSHFKN171 FRLPGVSREE195 AAKWSQVRKD205 LCSLKVSLQL 215 RGEDGSVWNY225 KPPADSGGKE235 IFSLLPHMAD245 MSTYMFKGII255 SFAKVISYFR 265 DLPIEDQISL275 LKGAAFELCQ285 LRFNTVFNAE295 TGTWECGRLS305 YCLEDTAGGF 315 QQLLLEPMLK325 FHYMLKKLQL335 HEEEYVLMQA345 ISLFSPDRPG355 VLQHRVVDQL 365 QEQFAITLKS375 YIECNRPQPA385 HRFLFLKIMA395 MLTELRSINA405 QHTQRLLRIQ 415 DIHPFATPLM425 QELFGITGS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3WG or .3WG2 or .3WG3 or :33WG;style chemicals stick;color identity;select .A:209 or .A:211 or .A:243 or .A:246 or .A:247 or .A:281 or .A:284 or .A:285 or .A:288 or .A:299 or .A:306 or .A:323 or .A:327 or .A:407; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Pretilachlor | Ligand Info | |||||
| Structure Description | Crystal structure of the hPXR-LBD in complex with pretilachlor | PDB:7AXF | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | No | [1] |
| PDB Sequence |
VQGLTEEQRM
149 MIRELMDAQM159 KTFDTTFSHF169 KNFRLPGVQV202 RKDLCSLKVS212 LQLRGEDGSV 222 WNYKPPAKEI236 FSLLPHMADM246 STYMFKGIIS256 FAKVISYFRD266 LPIEDQISLL 276 KGAAFELCQL286 RFNTVFNAET296 GTWECGRLSY306 CLEDFQQLLL320 EPMLKFHYML 330 KKLQLHEEEY340 VLMQAISLFS350 PDRPGVLQHR360 VVDQLQEQFA370 ITLKSYIECN 380 RPQPAHRFLF390 LKIMAMLTEL400 RSINAQHTQR410 LLRIQDIHPF420 ATPLMQELFG 430 ITGS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S6T or .S6T2 or .S6T3 or :3S6T;style chemicals stick;color identity;select .A:206 or .A:207 or .A:209 or .A:210 or .A:211 or .A:240 or .A:243 or .A:244 or .A:246 or .A:247 or .A:281 or .A:284 or .A:285 or .A:288 or .A:299 or .A:306 or .A:321 or .A:323 or .A:327 or .A:407 or .A:410 or .A:411 or .A:414 or .A:420 or .A:425; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU206
3.691
CYS207
1.755
LEU209
3.401
LYS210
4.779
VAL211
3.524
LEU240
4.231
MET243
3.293
ALA244
4.776
MET246
3.438
SER247
3.362
PHE281
4.774
CYS284
4.824
GLN285
2.989
|
|||||
| Ligand Name: Zeranol | Ligand Info | |||||
| Structure Description | Crystal structure of the hPXR-LBD in complex with alpha-zearalanol | PDB:7AXH | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | No | [1] |
| PDB Sequence |
QGLTEEQRMM
150 IRELMDAQMK160 TFDTTFSHFK170 NFRLPGVAAK198 WSQVRKDLCS208 LKVSLQLRGE 218 DGSVWNYKPP228 ADSGGKEIFS238 LLPHMADMST248 YMFKGIISFA258 KVISYFRDLP 268 IEDQISLLKG278 AAFELCQLRF288 NTVFNAETGT298 WECGRLSYCL308 EDFQQLLLEP 322 MLKFHYMLKK332 LQLHEEEYVL342 MQAISLFSPD352 RPGVLQHRVV362 DQLQEQFAIT 372 LKSYIECNRP382 QPAHRFLFLK392 IMAMLTELRS402 INAQHTQRLL412 RIQDIHPFAT 422 PLMQELFGIT432 GS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .27J or .27J2 or .27J3 or :327J;style chemicals stick;color identity;select .A:209 or .A:211 or .A:239 or .A:242 or .A:243 or .A:246 or .A:285 or .A:288 or .A:299 or .A:301 or .A:306 or .A:323 or .A:324 or .A:327; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[(4-Tert-Butylphenyl)sulfonyl]-1-(2,4-Dimethoxy-5-Methylphenyl)-5-Methyl-1h-1,2,3-Triazole | Ligand Info | |||||
| Structure Description | Crystal Structure of PXR LBD Complexed with SJB7 | PDB:5X0R | ||||
| Method | X-ray diffraction | Resolution | 2.67 Å | Mutation | No | [12] |
| PDB Sequence |
GLTEEQRMMI
151 RELMDAQMKT161 FDTTFSHFKN171 FRLPGVVSLQ214 LRGEDGSVWN224 YKPPASLLPH 242 MADMSTYMFK252 GIISFAKVIS262 YFRDLPIEDQ272 ISLLKGAAFE282 LCQLRFNTVF 292 NAETGTWECG302 RLSYCLLLEP322 MLKFHYMLKK332 LQLHEEEYVL342 MQAISLFSPD 352 RPGVLQHRVV362 DQLQEQFAIT372 LKSYIECNRA385 HRFLFLKIMA395 MLTELRSINA 405 QHTQRLLRIQ415 DIHPFATPLM425 QELFGIT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4WH or .4WH2 or .4WH3 or :34WH;style chemicals stick;color identity;select .A:211 or .A:240 or .A:243 or .A:244 or .A:247 or .A:251 or .A:277 or .A:280 or .A:281 or .A:284 or .A:285 or .A:299 or .A:306 or .A:308 or .A:323 or .A:327 or .A:404 or .A:407 or .A:408 or .A:411 or .A:425 or .A:428 or .A:429; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL211
3.691
LEU240
4.046
MET243
2.976
ALA244
4.800
SER247
3.434
PHE251
4.269
LYS277
4.650
ALA280
3.615
PHE281
3.193
CYS284
4.054
GLN285
3.809
TRP299
3.401
|
|||||
| Ligand Name: Colupulone | Ligand Info | |||||
| Structure Description | Crystal Structure of the Pregnane X Receptor bound to Colupulone | PDB:2QNV | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [13] |
| PDB Sequence |
GLTEEQRMMI
151 RELMDAQMKT161 FDTTFSHFKN171 FRLPGVLKVS212 LQLRGEDGSV222 WNYKPPAFSL 239 LPHMADMSTY249 MFKGIISFAK259 VISYFRDLPI269 EDQISLLKGA279 AFELCQLRFN 289 TVFNAETGTW299 ECGRLSYCLE309 QQLLLEPMLK325 FHYMLKKLQL335 HEEEYVLMQA 345 ISLFSPDRPG355 VLQHRVVDQL365 QEQFAITLKS375 YIECNRPQPA385 HRFLFLKIMA 395 MLTELRSINA405 QHTQRLLRIQ415 DIHPFATPLM425 QELFGITGS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CDZ or .CDZ2 or .CDZ3 or :3CDZ;style chemicals stick;color identity;select .A:209 or .A:211 or .A:243 or .A:244 or .A:247 or .A:281 or .A:285 or .A:288 or .A:299 or .A:306 or .A:323 or .A:327 or .A:407 or .A:410 or .A:411 or .A:414 or .A:420 or .A:425; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-{(2r)-1-[(4s)-4-(4-Chlorophenyl)-4-Hydroxy-3,3-Dimethylpiperidin-1-Yl]-3-Methyl-1-Oxobutan-2-Yl}-2-Cyclopropylacetamide | Ligand Info | |||||
| Structure Description | STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN WITH COMPOUND-1 | PDB:4XHD | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [14] |
| PDB Sequence |
GLTEEQRMMI
151 RELMDAQMKT161 FDTTFSHFKN171 FRLPGVLAKW199 SQVRKDLCSL209 KVSLQLRGED 219 GSVWNYKPPA229 DSGGKEIFSL239 LPHMADMSTY249 MFKGIISFAK259 VISYFRDLPI 269 EDQISLLKGA279 AFELCQLRFN289 TVFNAETGTW299 ECGRLSYCLE309 GFQQLLLEPM 323 LKFHYMLKKL333 QLHEEEYVLM343 QAISLFSPDR353 PGVLQHRVVD363 QLQEQFAITL 373 KSYIECNRPQ383 PAHRFLFLKI393 MAMLTELRSI403 NAQHTQRLLR413 IQDIHPFATP 423 LMQELFGI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .40U or .40U2 or .40U3 or :340U;style chemicals stick;color identity;select .A:206 or .A:209 or .A:211 or .A:240 or .A:243 or .A:244 or .A:246 or .A:247 or .A:281 or .A:285 or .A:288 or .A:299 or .A:301 or .A:306 or .A:308 or .A:323 or .A:324 or .A:327 or .A:407 or .A:411 or .A:414 or .A:420 or .A:421 or .A:425; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU206
3.858
LEU209
3.821
VAL211
3.499
LEU240
3.735
MET243
3.458
ALA244
3.943
MET246
4.851
SER247
4.067
PHE281
4.319
GLN285
3.138
PHE288
3.480
TRP299
3.613
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4-Chloro-N-[(1r)-1-[1-Ethyl-6-(Trifluoromethyl)benzimidazol-2-Yl]ethyl]benzenesulfonamide | Ligand Info | |||||
| Structure Description | Structure of pregnane X receptor in complex with a Sphingosine 1- Phosphate Receptor 1 Antagonist | PDB:5A86 | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [15] |
| PDB Sequence |
LTEEQRMMIR
152 ELMDAQMKTF162 DTTFSHFKNF172 RLPGVEEAAK198 WSQVRKDLCS208 LKVSLQLRGE 218 DGSVWNYKPP228 ADSGGKEIFS238 LLPHMADMST248 YMFKGIISFA258 KVISYFRDLP 268 IEDQISLLKG278 AAFELCQLRF288 NTVFNAETGT298 WECGRLSYCL308 EDTAQQLLLE 321 PMLKFHYMLK331 KLQLHEEEYV341 LMQAISLFSP351 DRPGVLQHRV361 VDQLQEQFAI 371 TLKSYIECNR381 PQPAHRFLFL391 KIMAMLTELR401 SINAQHTQRL411 LRIQDIHPFA 421 TPLMQELFGI431 T
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D7E or .D7E2 or .D7E3 or :3D7E;style chemicals stick;color identity;select .A:208 or .A:209 or .A:211 or .A:239 or .A:242 or .A:243 or .A:246 or .A:247 or .A:281 or .A:285 or .A:288 or .A:299 or .A:301 or .A:306 or .A:308 or .A:323 or .A:324 or .A:327 or .A:407; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}thiophene-3-sulfonamide | Ligand Info | |||||
| Structure Description | human PXR LBD bound to GSK002 | PDB:7RIU | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [4] |
| PDB Sequence |
GLTEEQRMMI
151 RELMDAQMKT161 FDTTFSHFKN171 FRLPGVSQVR203 KDLCSLKVSL213 QLRGEDGSVW 223 NYKPPADSGK234 EIFSLLPHMA244 DMSTYMFKGI254 ISFAKVISYF264 RDLPIEDQIS 274 LLKGAAFELC284 QLRFNTVFNA294 ETGTWECGRL304 SYCLEDGFQQ317 LLLEPMLKFH 327 YMLKKLQLHE337 EEYVLMQAIS347 LFSPDRPGVL357 QHRVVDQLQE367 QFAITLKSYI 377 ECNRPQPAHR387 FLFLKIMAML397 TELRSINAQH407 TQRLLRIQDI417 HPFATPLMQE 427 LFGITGS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5YU or .5YU2 or .5YU3 or :35YU;style chemicals stick;color identity;select .A:209 or .A:211 or .A:239 or .A:240 or .A:243 or .A:244 or .A:247 or .A:251 or .A:281 or .A:285 or .A:288 or .A:299 or .A:306 or .A:323 or .A:327 or .A:407 or .A:411 or .A:420 or .A:425 or .A:429; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU209
2.901
VAL211
4.554
LEU239
4.659
LEU240
3.749
MET243
3.626
ALA244
3.824
SER247
2.825
PHE251
3.586
PHE281
3.712
GLN285
4.196
|
|||||
| Ligand Name: 5-benzyl-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4(3H)-one | Ligand Info | |||||
| Structure Description | human PXR LBD bound to compound 2 | PDB:7N2A | ||||
| Method | X-ray diffraction | Resolution | 2.26 Å | Mutation | No | [4] |
| PDB Sequence |
GLTEEQRMMI
151 RELMDAQMKT161 FDTTFSHFKN171 FRLPGVAAKW199 SQVRKDLCSL209 KVSLQLRGED 219 GSVWNYKPPA229 DSKEIFSLLP241 HMADMSTYMF251 KGIISFAKVI261 SYFRDLPIED 271 QISLLKGAAF281 ELCQLRFNTV291 FNAETGTWEC301 GRLSYCLEDT311 AGGFQQLLLE 321 PMLKFHYMLK331 KLQLHEEEYV341 LMQAISLFSP351 DRPGVLQHRV361 VDQLQEQFAI 371 TLKSYIECNR381 PQPAHRFLFL391 KIMAMLTELR401 SINAQHTQRL411 LRIQDIHPFA 421 TPLMQELFGI431 TGS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .07F or .07F2 or .07F3 or :307F;style chemicals stick;color identity;select .A:206 or .A:209 or .A:211 or .A:240 or .A:243 or .A:244 or .A:246 or .A:247 or .A:281 or .A:285 or .A:288 or .A:299 or .A:306 or .A:323 or .A:324 or .A:327 or .A:407 or .A:410 or .A:411 or .A:414 or .A:420 or .A:425; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU206
3.507
LEU209
3.491
VAL211
4.916
LEU240
3.777
MET243
3.277
ALA244
4.388
MET246
4.656
SER247
3.223
PHE281
4.154
GLN285
2.742
PHE288
3.300
|
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| Ligand Name: N-[3-(2-tert-butyl-5-{2-[2-(methanesulfonyl)ethyl]pyrimidin-4-yl}-1,3-thiazol-4-yl)-2-fluorophenyl]-2,5-difluorobenzene-1-sulfonamide | Ligand Info | |||||
| Structure Description | human PXR LBD bound to GSK003 | PDB:7RIO | ||||
| Method | X-ray diffraction | Resolution | 2.48 Å | Mutation | No | [4] |
| PDB Sequence |
GLTEEQRMMI
151 RELMDAQMKT161 FDTTFSHFKN171 FRLPGVAKWS200 QVRKDLCSLK210 VSLQLRGEDG 220 SVWNYKPPAD230 SKEIFSLLPH242 MADMSTYMFK252 GIISFAKVIS262 YFRDLPIEDQ 272 ISLLKGAAFE282 LCQLRFNTVF292 NAETGTWECG302 RLSYCLEDTG313 GFQQLLLEPM 323 LKFHYMLKKL333 QLHEEEYVLM343 QAISLFSPDR353 PGVLQHRVVD363 QLQEQFAITL 373 KSYIECNRPQ383 PAHRFLFLKI393 MAMLTELRSI403 NAQHTQRLLR413 IQDIHPFATP 423 LMQELFGITG433
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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 .5YX or .5YX2 or .5YX3 or :35YX;style chemicals stick;color identity;select .A:206 or .A:209 or .A:211 or .A:236 or .A:239 or .A:240 or .A:243 or .A:244 or .A:246 or .A:247 or .A:251 or .A:281 or .A:284 or .A:285 or .A:288 or .A:299 or .A:306 or .A:323 or .A:407 or .A:410 or .A:411 or .A:414 or .A:420 or .A:425 or .A:429; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU206
3.311
LEU209
3.408
VAL211
4.273
ILE236
4.973
LEU239
3.591
LEU240
3.881
MET243
3.597
ALA244
4.571
MET246
4.710
SER247
2.665
PHE251
3.741
PHE281
3.395
CYS284
3.588
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| Ligand Name: N-{(2r)-1-[(4s)-4-(4-Chlorophenyl)-4-Hydroxy-3,3-Dimethylpiperidin-1-Yl]-3-Methyl-1-Oxobutan-2-Yl}-3-Hydroxy-3-Methylbutanamide | Ligand Info | |||||
| Structure Description | Crystal Structure Of the Human PXR-LBD In Complex With N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-3-hydroxy-3-methylbutanamide | PDB:4NY9 | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [16] |
| PDB Sequence |
GLTEEQRMMI
151 RELMDAQMKT161 FDTTFSHFKN171 FRLPGQVRKD205 LCSLKVSLQL215 RGEDGSVWNY 225 KPPADSGGKE235 IFSLLPHMAD245 MSTYMFKGII255 SFAKVISYFR265 DLPIEDQISL 275 LKGAAFELCQ285 LRFNTVFNAE295 TGTWECGRLS305 YCLEQQLLLE321 PMLKFHYMLK 331 KLQLHEEEYV341 LMQAISLFSP351 DRPGVLQHRV361 VDQLQEQFAI371 TLKSYIECNR 381 PQPAHRFLFL391 KIMAMLTELR401 SINAQHTQRL411 LRIQDIHPFA421 TPLMQELFGI 431
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2Q4 or .2Q42 or .2Q43 or :32Q4;style chemicals stick;color identity;select .A:206 or .A:209 or .A:211 or .A:240 or .A:243 or .A:244 or .A:246 or .A:247 or .A:281 or .A:285 or .A:288 or .A:299 or .A:301 or .A:306 or .A:308 or .A:323 or .A:324 or .A:327 or .A:407 or .A:411 or .A:414 or .A:420 or .A:421 or .A:425; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU206
3.958
LEU209
3.947
VAL211
3.675
LEU240
3.831
MET243
3.444
ALA244
3.499
MET246
3.964
SER247
3.930
PHE281
3.962
GLN285
3.657
PHE288
3.543
TRP299
3.633
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Mechanistic insights into the synergistic activation of the RXR-PXR heterodimer by endocrine disruptor mixtures. Proc Natl Acad Sci U S A. 2021 Jan 5;118(1):e2020551118. | ||||
| REF 2 | Synergistic activation of human pregnane X receptor by binary cocktails of pharmaceutical and environmental compounds. Nat Commun. 2015 Sep 3;6:8089. | ||||
| REF 3 | Structural disorder in the complex of human pregnane X receptor and the macrolide antibiotic rifampicin. Mol Endocrinol. 2005 May;19(5):1125-34. | ||||
| REF 4 | Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction. ACS Med Chem Lett. 2021 Aug 10;12(9):1396-1404. | ||||
| REF 5 | Coactivator binding promotes the specific interaction between ligand and the pregnane X receptor. J Mol Biol. 2003 Aug 22;331(4):815-28. | ||||
| REF 6 | Activation of the human nuclear xenobiotic receptor PXR by the reverse transcriptase-targeted anti-HIV drug PNU-142721. Protein Sci. 2011 Oct;20(10):1713-9. | ||||
| REF 7 | Crystal structure of the PXR-T1317 complex provides a scaffold to examine the potential for receptor antagonism. Bioorg Med Chem. 2007 Mar 1;15(5):2156-66. | ||||
| REF 8 | Amelioration of PXR-mediated CYP3A4 induction by mGluR2 modulators. Bioorg Med Chem Lett. 2018 Oct 15;28(19):3194-3196. | ||||
| REF 9 | Garcinoic Acid Is a Natural and Selective Agonist of Pregnane X Receptor. J Med Chem. 2020 Apr 9;63(7):3701-3712. | ||||
| REF 10 | Identification of CNS-Penetrant Aryl Sulfonamides as Isoform-Selective Na(V)1.6 Inhibitors with Efficacy in Mouse Models of Epilepsy. J Med Chem. 2019 Nov 14;62(21):9618-9641. | ||||
| REF 11 | 2.1 A crystal structure of human PXR in complex with the St. John's wort compound hyperforin. Biochemistry. 2003 Feb 18;42(6):1430-8. | ||||
| REF 12 | SPA70 is a potent antagonist of human pregnane X receptor. Nat Commun. 2017 Sep 29;8(1):741. | ||||
| REF 13 | Crystal Structure of the Pregnane X Receptor bound to Colupulone | ||||
| REF 14 | Developing Adnectins that target SRC co-activator binding to PXR: a structural approach toward understanding promiscuity of PXR. J Mol Biol. 2015 Feb 27;427(4):924-942. | ||||
| REF 15 | Identification and Optimization of Benzimidazole Sulfonamides as Orally Bioavailable Sphingosine 1-Phosphate Receptor 1 Antagonists with in Vivo Activity. J Med Chem. 2015 Sep 10;58(17):7057-75. | ||||
| REF 16 | Discovery of the CCR1 antagonist, BMS-817399, for the treatment of rheumatoid arthritis. J Med Chem. 2014 Sep 25;57(18):7550-64. | ||||
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