2025-06-07_00000136|ligand|8R81

Crystal structure of the hPXR-LBD in complex with compound JMV6845; X-ray diffraction 2.45Å
Protein #1 320 residues (85% resolved)

MKKGHHHHHHGSERTGTQPLGVQGLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGVLSSGCELPESLQAPSREEAAKWSQVRKDLCSLKVSLQLRGEDGSVWNYKPPADSGGKEIFSLLPHMADMSTYMFKGIISFAKVISYFRDLPIEDQISLLKGAAFELCQLRFNTVFNAETGTWECGRLSYCLEDTAGGFQQLLLEPMLKFHYMLKKLQLHEEEYVLMQAISLFSPDRPGVLQHRVVDQLQEQFAITLKSYIECNRPQPAHRFLFLKIMAMLTELRSINAQHTQRLLRIQDIHPFATPLMQELFGITGSLVPR

MKKGHHHHHHGSERTGTQPLGVQGLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGVLSSGCELPESLQAPSREEAAKWSQVRKDLCSLKVSLQLRGEDGSVWNYKPPADSGGKEIFSLLPHMADMSTYMFKGIISFAKVISYFRDLPIEDQISLLKGAAFELCQLRFNTVFNAETGTWECGRLSYCLEDTAGGFQQLLLEPMLKFHYMLKKLQLHEEEYVLMQAISLFSPDRPGVLQHRVVDQLQEQFAITLKSYIECNRPQPAHRFLFLKIMAMLTELRSINAQHTQRLLRIQDIHPFATPLMQELFGITGSLVPR
Non polymer #2 IPA

InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3

CC(C)O
Non polymer #3 Y8B

InChI=1S/C23H23N3O2S/c1-16-11-17(2)23(18(3)12-16)29(27,28)25-20-9-10-22-21(13-20)24-15-26(22)14-19-7-5-4-6-8-19/h4-13,15,25H,14H2,1-3H3

Cc1cc(c(c(c1)C)S(=O)(=O)Nc2ccc3c(c2)ncn3Cc4ccccc4)C
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Reference