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 | Endosulfan | Ligand Info | |||
| Canonical SMILES | C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl | ||||
| InChI | 1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2 | ||||
| InChIKey | RDYMFSUJUZBWLH-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 3224 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| 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: 7AXB Crystal structure of the hPXR-LBD in complex with endosulfan | ||||||
| Method | X-ray diffraction | Resolution | 2.55 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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| 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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