2026-05-16_00000292|ligand|9R5N

FKBP12 in complex with binfunctional ligand b3c and the first bromodomain of BRD4; X-ray diffraction 3.00Å
Protein #1 127 residues (83% resolved)

SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE

SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE
Protein #2 107 residues (100% resolved)

GVQVETISPGDGRTFPKRGQTVVVHYTGMLEDGKKFDSSRDRNKPFKFMLGKQEVIRGWEEGVAQMSVGQRAKLTISPDYAYGATGHPGIIPPHATLVFDVELLKLE

GVQVETISPGDGRTFPKRGQTVVVHYTGMLEDGKKFDSSRDRNKPFKFMLGKQEVIRGWEEGVAQMSVGQRAKLTISPDYAYGATGHPGIIPPHATLVFDVELLKLE
Non polymer #3 A1JCU

InChI=1S/C52H55Cl2N11O7S2/c1-31-32(2)73-51-47(31)48(57-41(26-46(67)72-52(4,5)6)49-60-58-33(3)64(49)51)35-17-15-34(16-18-35)11-10-20-56-45(66)30-71-22-21-63-29-42(59-61-63)40-28-62(27-38-12-7-8-19-55-38)50(68)44-14-9-13-43(40)65(44)74(69,70)39-24-36(53)23-37(54)25-39/h7-8,12,15-19,23-25,29,40-41,43-44H,9,13-14,20-22,26-28,30H2,1-6H3,(H,56,66)/t40-,41+,43-,44+/m1/s1

Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)OC(C)(C)C)c4ccc(cc4)C#CCNC(=O)COCCn5cc(nn5)[C@H]6CN(C(=O)[C@@H]7CCC[C@H]6N7S(=O)(=O)c8cc(cc(c8)Cl)Cl)Cc9ccccn9)C
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Reference