2024-09-07_00000324|ligand|9F1M

First bromodomain of BRD4 in complex with ISOX-DUAL based degrader 45; X-ray diffraction 1.90Å
Protein #1 127 residues (99% resolved)

SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE

SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE
Non polymer #2 A1H80

InChI=1S/C62H85N11O7S/c1-42-57(44(3)80-68-42)48-22-25-52-51(36-48)66-54(26-19-45-17-23-50(24-18-45)79-35-13-28-69(7)8)72(52)34-33-70-29-31-71(32-30-70)40-56(76)63-27-12-10-9-11-14-55(75)67-59(62(4,5)6)61(78)73-39-49(74)37-53(73)60(77)64-38-46-15-20-47(21-16-46)58-43(2)65-41-81-58/h15-18,20-25,36,41,49,53,59,74H,9-14,19,26-35,37-40H2,1-8H3,(H,63,76)(H,64,77)(H,67,75)

Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCN(CC4)CC(=O)NCCCCCCC(=O)NC(C(=O)N5CC(CC5C(=O)NCc6ccc(cc6)c7c(ncs7)C)O)C(C)(C)C)CCc8ccc(cc8)OCCCN(C)C
Non polymer #3 EDO

InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

C(CO)O
Non polymer #4 NA

InChI=1S/Na/q+1

[Na+]
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Reference