Target Binding Site Detail
Target General Information | Top | ||||
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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 | ||||
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Ligand Name | alpha-Chlordane | Ligand Info | |||
Canonical SMILES | C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl | ||||
InChI | 1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3-,4-,5-,8-,9+/m0/s1 | ||||
InChIKey | BIWJNBZANLAXMG-KMMBHOGFSA-N | ||||
PubChem Compound ID | 1550472 |
Drug Binding Sites of Target | Top | |||||
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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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PDB ID: 7AX9 Crystal structure of the hPXR-LBD in complex with cis-chlordane | ||||||
Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [1] |
PDB Sequence |
GLTEEQRMMI
151 RELMDAQMKT161 FDTTFSHFKN171 FRLPGVAAKW199 SQVRKDLCSL209 KVSLQLRGED 219 GSVWNYKPPA229 DSGGKEIFSL239 LPHMADMSTY249 MFKGIISFAK259 VISYFRDLPI 269 EDQISLLKGA279 AFELCQLRFN289 TVFNAETGTW299 ECGRLSYCLE309 DTGGFQQLLL 320 EPMLKFHYML330 KKLQLHEEEY340 VLMQAISLFS350 PDRPGVLQHR360 VVDQLQEQFA 370 ITLKSYIECN380 RPQPAHRFLF390 LKIMAMLTEL400 RSINAQHTQR410 LLRIQDIHPF 420 ATPLMQELFG430 ITGS
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References | Top | ||||
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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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