2026-03-21_00000072|ligand|9NSN

Crystal structure of the ternary complex of DCAF1 and WDR5 with PROTAC, OICR-41059; X-ray diffraction 1.85Å
Protein #1 338 residues (91% resolved)

MGSSHHHHHHSSGRENLYFQGSSRASAFRPISVFREANEDESGFTCCAFSARERFLMLGTCTGQLKLYNVFSGQEEASYNCHNSAITHLEPSRDGSLLLTSATWSQPLSALWGMKSVFDMKHSFTEDHYVEFSKHSQDRVIGTKGDIAHIYDIQTGNKLLTLFNPDLANNYKRNCATFNPTDDLVLNDGVLWDVRSAQAIHKFDKFNMNISGVFHPNGLEVIINTEIWDLRTFHLLHTVPALDQCRVVFNHTGTVMYGAMLQADDEDDLMEERMKSPFGSSFRTFNATDYKPIATIDVKRNIFDLCTDTKDCYLAVIENQGSMDALNMDTVCRLYEVG

MGSSHHHHHHSSGRENLYFQGSSRASAFRPISVFREANEDESGFTCCAFSARERFLMLGTCTGQLKLYNVFSGQEEASYNCHNSAITHLEPSRDGSLLLTSATWSQPLSALWGMKSVFDMKHSFTEDHYVEFSKHSQDRVIGTKGDIAHIYDIQTGNKLLTLFNPDLANNYKRNCATFNPTDDLVLNDGVLWDVRSAQAIHKFDKFNMNISGVFHPNGLEVIINTEIWDLRTFHLLHTVPALDQCRVVFNHTGTVMYGAMLQADDEDDLMEERMKSPFGSSFRTFNATDYKPIATIDVKRNIFDLCTDTKDCYLAVIENQGSMDALNMDTVCRLYEVG
Protein #2 329 residues (92% resolved)

MHHHHHHSSGRENLYFQGTQSKPTPVKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC

MHHHHHHSSGRENLYFQGTQSKPTPVKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC
Non polymer #3 A1B0X

InChI=1S/C66H75Cl2F6N9O13/c1-40-38-83(39-41(2)82(40)3)58-12-6-42(32-57(58)81-64(88)48-36-79-61(86)34-50(48)66(72,73)74)47-30-44(5-9-52(47)69)63(87)77-15-17-91-19-21-93-23-25-95-27-29-96-28-26-94-24-22-92-20-18-90-16-14-76-60(85)13-11-55-62(46-8-7-45(67)33-54(46)71)49(37-78-55)65(89)80-56(35-59(75)84)43-4-10-53(70)51(68)31-43/h4-13,30-33,36-37,40-41,56,78H,14-29,34-35,38-39H2,1-3H3,(H2,75,84)(H,76,85)(H,77,87)(H,80,89)(H,81,88)/b13-11+/t40-,41+,56-/m0/s1

C[C@@H]1CN(C[C@@H](N1C)C)c2ccc(cc2NC(=O)C3=C(CC(=O)N=C3)C(F)(F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)/C=C/c5c(c(c[nH]5)C(=O)N[C@@H](CC(=O)N)c6ccc(c(c6)Cl)F)c7ccc(cc7F)Cl
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Reference