2025-02-15_00000158|ligand|9FZG

Crystal structure of the hPXR-LBD in complex with compound JMV7035; X-ray diffraction 2.00Å
Protein #1 320 residues (81% resolved)

MKKGHHHHHHGSERTGTQPLGVQGLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGVLSSGCELPESLQAPSREEAAKWSQVRKDLCSLKVSLQLRGEDGSVWNYKPPADSGGKEIFSLLPHMADMSTYMFKGIISFAKVISYFRDLPIEDQISLLKGAAFELCQLRFNTVFNAETGTWECGRLSYCLEDTAGGFQQLLLEPMLKFHYMLKKLQLHEEEYVLMQAISLFSPDRPGVLQHRVVDQLQEQFAITLKSYIECNRPQPAHRFLFLKIMAMLTELRSINAQHTQRLLRIQDIHPFATPLMQELFGITGSLVPR

MKKGHHHHHHGSERTGTQPLGVQGLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGVLSSGCELPESLQAPSREEAAKWSQVRKDLCSLKVSLQLRGEDGSVWNYKPPADSGGKEIFSLLPHMADMSTYMFKGIISFAKVISYFRDLPIEDQISLLKGAAFELCQLRFNTVFNAETGTWECGRLSYCLEDTAGGFQQLLLEPMLKFHYMLKKLQLHEEEYVLMQAISLFSPDRPGVLQHRVVDQLQEQFAITLKSYIECNRPQPAHRFLFLKIMAMLTELRSINAQHTQRLLRIQDIHPFATPLMQELFGITGSLVPR
Non polymer #2 A1IHA

InChI=1S/C48H65N5O6S/c1-34-22-35(2)47(36(3)23-34)60(56,57)52-41-15-16-43-42(27-41)51-44(53(43)32-37-12-8-7-9-13-37)14-10-5-4-6-11-17-49-46(55)33-59-21-20-58-19-18-50-45(54)31-48-28-38-24-39(29-48)26-40(25-38)30-48/h7-9,12-13,15-16,22-23,27,38-40,52H,4-6,10-11,14,17-21,24-26,28-33H2,1-3H3,(H,49,55)(H,50,54)/t38?,39?,40?,48-

Cc1cc(c(c(c1)C)S(=O)(=O)Nc2ccc3c(c2)nc(n3Cc4ccccc4)CCCCCCCNC(=O)COCCOCCNC(=O)CC56CC7CC(C5)CC(C7)C6)C
Non polymer #3 IPA

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

CC(C)O
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Reference