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 | Clotrimazole | Ligand Info | |||
| Canonical SMILES | C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4 | ||||
| InChI | 1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H | ||||
| InChIKey | VNFPBHJOKIVQEB-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 2812 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7AXA Crystal structure of the hPXR-LBD in complex with clotrimazole | ||||||
| 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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| 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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| 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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