2025-12-20_00000121|ligand|9L6M

Crystal Structure of BRD2 BD1 domain in complex with small molecule inhibitor Isoxazole azepine compound.; X-ray diffraction 1.78Å
Protein #1 155 residues (70% resolved)

MGSSHHHHHHSSGLVPRGSHMSNPKKPGRVTNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMDMGTIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKIFLQKVASMPQEEQELVVTIPKNSHKKGA

MGSSHHHHHHSSGLVPRGSHMSNPKKPGRVTNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMDMGTIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKIFLQKVASMPQEEQELVVTIPKNSHKKGA
Non polymer #2 1XB

InChI=1S/C20H18ClN3O2S/c1-9-11(3)27-20-16(9)18(12-4-6-13(21)7-5-12)23-14(8-15(22)25)19-17(20)10(2)24-26-19/h4-7,14H,8H2,1-3H3,(H2,22,25)/t14-/m0/s1

Cc1c(sc-2c1C(=N[C@H](c3c2c(no3)C)CC(=O)N)c4ccc(cc4)Cl)C
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Reference