2025-02-08_00000137|ligand|8YMB

The crystal structure of SHD931 in complex with Brd4-BD2 and VCB; X-ray diffraction 2.95Å
Protein #1 128 residues (85% resolved)

KDVPDSQQHPAPEKSSKVSEQLKCCSGILKEMFAKKHAAYAWPFYKPVDVEALGLHDYCDIIKHPMDMSTIKSKLEAREYRDAQEFGADVRLMFSNCYKYNPPDHEVVAMARKLQDVFEMRFAKMPDE

KDVPDSQQHPAPEKSSKVSEQLKCCSGILKEMFAKKHAAYAWPFYKPVDVEALGLHDYCDIIKHPMDMSTIKSKLEAREYRDAQEFGADVRLMFSNCYKYNPPDHEVVAMARKLQDVFEMRFAKMPDE
Protein #2 122 residues (85% resolved)

GSGSMDVFLMIRRHKTTIFTDAKESSTVFELKRIVEGILKRPPDEQRLYKDDQLLDDGKTLGECGFTSQTARPQAPATVGLAFRADDTFEALCIEPFSSPPELPDVMKPQDSGSSANEQAVQ

GSGSMDVFLMIRRHKTTIFTDAKESSTVFELKRIVEGILKRPPDEQRLYKDDQLLDDGKTLGECGFTSQTARPQAPATVGLAFRADDTFEALCIEPFSSPPELPDVMKPQDSGSSANEQAVQ
Protein #3 98 residues (90% resolved)

GSMYVKLISSDGHEFIVKREHALTSGTIKAMLSGPGQFAENETNEVNFREIPSHVLSKVCMYFTYKVRYTNSSTEIPEFPIAPEIALELLMAANFLDC

GSMYVKLISSDGHEFIVKREHALTSGTIKAMLSGPGQFAENETNEVNFREIPSHVLSKVCMYFTYKVRYTNSSTEIPEFPIAPEIALELLMAANFLDC
Protein #4 161 residues (92% resolved)

GSEAGRPRPVLRSVNSREPSQVIFCNRSPRVVLPVWLNFDGEPQPYPTLPPGTGRRIHSYRGHLWLFRDAGTHDGLLVNQTELFVPSLNVDGQPIFANITLPVYTLKERCLQVVRSLVKPENYRRLDIVRSLYEDLEDHPNVQKDLERLTQERIAHQRMGD

GSEAGRPRPVLRSVNSREPSQVIFCNRSPRVVLPVWLNFDGEPQPYPTLPPGTGRRIHSYRGHLWLFRDAGTHDGLLVNQTELFVPSLNVDGQPIFANITLPVYTLKERCLQVVRSLVKPENYRRLDIVRSLYEDLEDHPNVQKDLERLTQERIAHQRMGD
Non polymer #5 A1LY0

InChI=1S/C53H67N9O6S2/c1-31-33(3)70-52-45(31)46-36-21-23-39(24-22-36)68-26-14-10-12-16-43(64)58-48(53(5,6)7)51(67)61-29-38(63)27-42(61)50(66)57-40(35-17-19-37(20-18-35)47-32(2)55-30-69-47)15-11-8-9-13-25-54-44(65)28-41(56-46)49-60-59-34(4)62(49)52/h17-24,30,38,40-42,48,63H,8-16,25-29H2,1-7H3,(H,54,65)(H,57,66)(H,58,64)/t38-,40+,41+,42+,48-/m1/s1

Cc1c(sc-2c1C3=N[C@@H](CC(=O)NCCCCCC[C@H](NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H](NC(=O)CCCCCOc5ccc3cc5)C(C)(C)C)O)c6ccc(cc6)c7c(ncs7)C)c8n2c(nn8)C)C
Non polymer #6 CL

InChI=1S/ClH/h1H/p-1

[Cl-]
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Reference