Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Estradiol | Ligand Info | |||
| Canonical SMILES | CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O | ||||
| InChI | 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 | ||||
| InChIKey | VOXZDWNPVJITMN-ZBRFXRBCSA-N | ||||
| PubChem Compound ID | 5757 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7AXJ Crystal structure of the hPXR-LBD in complex with estradiol and clotrimazole | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [1] |
| PDB Sequence |
GLTEEQRMMI
151 RELMDAQMKT161 FDTTFSHFKN171 FRLPGVSREE195 AAKWSQVRKD205 LCSLKVSLQL 215 RGEDGSVWNY225 KPPADSGGKE235 IFSLLPHMAD245 MSTYMFKGII255 SFAKVISYFR 265 DLPIEDQISL275 LKGAAFELCQ285 LRFNTVFNAE295 TGTWECGRLS305 YCLEGFQQLL 319 LEPMLKFHYM329 LKKLQLHEEE339 YVLMQAISLF349 SPDRPGVLQH359 RVVDQLQEQF 369 AITLKSYIEC379 NRPQPAHRFL389 FLKIMAMLTE399 LRSINAQHTQ409 RLLRIQDIHP 419 FATPLMQELF429 GITGSL
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| PDB ID: 7AXL Crystal structure of the hPXR-LBD in complex with estradiol and heptachlor endo-epoxide | ||||||
| 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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| PDB ID: 7AXK Crystal structure of the hPXR-LBD in complex with estradiol and endosulfan | ||||||
| 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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| PDB ID: 7AXI Crystal structure of the hPXR-LBD in complex with estradiol and cis-chlordane | ||||||
| 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
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Click to Show 3D Structure of This Binding Site
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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. | ||||
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