2024-11-02_00000287|hard|9B9H

Crystal structure of the ternary complex of DCAF1 and WDR5 with PROTAC, OICR-40333; X-ray diffraction 2.06Å
Protein #1 338 residues (92% resolved)

MGSSHHHHHHSSGRENLYFQGSSRASAFRPISVFREANEDESGFTCCAFSARERFLMLGTCTGQLKLYNVFSGQEEASYNCHNSAITHLEPSRDGSLLLTSATWSQPLSALWGMKSVFDMKHSFTEDHYVEFSKHSQDRVIGTKGDIAHIYDIQTGNKLLTLFNPDLANNYKRNCATFNPTDDLVLNDGVLWDVRSAQAIHKFDKFNMNISGVFHPNGLEVIINTEIWDLRTFHLLHTVPALDQCRVVFNHTGTVMYGAMLQADDEDDLMEERMKSPFGSSFRTFNATDYKPIATIDVKRNIFDLCTDTKDCYLAVIENQGSMDALNMDTVCRLYEVG

MGSSHHHHHHSSGRENLYFQGSSRASAFRPISVFREANEDESGFTCCAFSARERFLMLGTCTGQLKLYNVFSGQEEASYNCHNSAITHLEPSRDGSLLLTSATWSQPLSALWGMKSVFDMKHSFTEDHYVEFSKHSQDRVIGTKGDIAHIYDIQTGNKLLTLFNPDLANNYKRNCATFNPTDDLVLNDGVLWDVRSAQAIHKFDKFNMNISGVFHPNGLEVIINTEIWDLRTFHLLHTVPALDQCRVVFNHTGTVMYGAMLQADDEDDLMEERMKSPFGSSFRTFNATDYKPIATIDVKRNIFDLCTDTKDCYLAVIENQGSMDALNMDTVCRLYEVG
Protein #2 329 residues (93% resolved)

MHHHHHHSSGRENLYFQGTQSKPTPVKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC

MHHHHHHSSGRENLYFQGTQSKPTPVKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC
Non polymer #3 A1AM2

InChI=1S/C60H63Cl2F6N9O10/c1-34-32-77(33-35(2)76(34)3)52-12-6-36(26-51(52)75-58(82)42-30-73-55(80)28-44(42)60(66,67)68)41-24-38(5-9-46(41)63)57(81)71-15-17-85-19-21-87-23-22-86-20-18-84-16-14-70-54(79)13-11-49-56(40-8-7-39(61)27-48(40)65)43(31-72-49)59(83)74-50(29-53(69)78)37-4-10-47(64)45(62)25-37/h4-13,24-28,30-31,34-35,50,72H,14-23,29,32-33H2,1-3H3,(H2,69,78)(H,70,79)(H,71,81)(H,73,80)(H,74,83)(H,75,82)/b13-11-/t34-,35+,50-/m0/s1

C[C@@H]1CN(C[C@@H](N1C)C)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCNC(=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