2025-02-15_00000159|ligand|9FZH

Crystal structure of the hPXR-LBD in complex with compound JMV6995; X-ray diffraction 2.50Å
Protein #1 320 residues (82% resolved)

MKKGHHHHHHGSERTGTQPLGVQGLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGVLSSGCELPESLQAPSREEAAKWSQVRKDLCSLKVSLQLRGEDGSVWNYKPPADSGGKEIFSLLPHMADMSTYMFKGIISFAKVISYFRDLPIEDQISLLKGAAFELCQLRFNTVFNAETGTWECGRLSYCLEDTAGGFQQLLLEPMLKFHYMLKKLQLHEEEYVLMQAISLFSPDRPGVLQHRVVDQLQEQFAITLKSYIECNRPQPAHRFLFLKIMAMLTELRSINAQHTQRLLRIQDIHPFATPLMQELFGITGSLVPR

MKKGHHHHHHGSERTGTQPLGVQGLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGVLSSGCELPESLQAPSREEAAKWSQVRKDLCSLKVSLQLRGEDGSVWNYKPPADSGGKEIFSLLPHMADMSTYMFKGIISFAKVISYFRDLPIEDQISLLKGAAFELCQLRFNTVFNAETGTWECGRLSYCLEDTAGGFQQLLLEPMLKFHYMLKKLQLHEEEYVLMQAISLFSPDRPGVLQHRVVDQLQEQFAITLKSYIECNRPQPAHRFLFLKIMAMLTELRSINAQHTQRLLRIQDIHPFATPLMQELFGITGSLVPR
Non polymer #2 A1IHB

InChI=1S/C42H54N4O3S/c1-29-18-30(2)41(31(3)19-29)50(48,49)45-36-15-16-38-37(23-36)44-39(46(38)28-32-12-8-7-9-13-32)14-10-5-4-6-11-17-43-40(47)27-42-24-33-20-34(25-42)22-35(21-33)26-42/h7-9,12-13,15-16,18-19,23,33-35,45H,4-6,10-11,14,17,20-22,24-28H2,1-3H3,(H,43,47)/t33?,34?,35?,42-

Cc1cc(c(c(c1)C)S(=O)(=O)Nc2ccc3c(c2)nc(n3Cc4ccccc4)CCCCCCCNC(=O)CC56CC7CC(C5)CC(C7)C6)C
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Reference