2025-10-04_00000040|hard|9DTW

Co-crystal structure of the ternary complex of human FKBP12, QDPR and Compound 4; X-ray diffraction 1.39Å
Protein #1 245 residues (96% resolved)

GMAAAAAAGEARRVLVYGGRGALGSRCVQAFRARNWWVASVDVVENEEASASIIVKMTDSFTEQADQVTAEVGKLLGEEKVDAILCVAGGWAGGNAKSKSLFKNCDLMWKQSIWTSTISSHLATKHLKEGGLLTLAGAKAALDGTPGMIGYGMAKGAVHQLCQSLAGKNSGMPPGAAAIAVLPVTLDTPMNRKSMPEADFSSWTPLEFLVETFHDWITGKNRPSSGSLIQVVTTEGRTELTPAYF

GMAAAAAAGEARRVLVYGGRGALGSRCVQAFRARNWWVASVDVVENEEASASIIVKMTDSFTEQADQVTAEVGKLLGEEKVDAILCVAGGWAGGNAKSKSLFKNCDLMWKQSIWTSTISSHLATKHLKEGGLLTLAGAKAALDGTPGMIGYGMAKGAVHQLCQSLAGKNSGMPPGAAAIAVLPVTLDTPMNRKSMPEADFSSWTPLEFLVETFHDWITGKNRPSSGSLIQVVTTEGRTELTPAYF
Protein #2 109 residues (98% resolved)

SMGVQVETISPGDGRTFPKRGQTCVVHYTGMLEDGKKFDSSRDRNKPFKFMLGKQEVIRGWEEGVAQMSVGQRAKLTISPDYAYGATGHPGIIPPHATLVFDVELLKLE

SMGVQVETISPGDGRTFPKRGQTCVVHYTGMLEDGKKFDSSRDRNKPFKFMLGKQEVIRGWEEGVAQMSVGQRAKLTISPDYAYGATGHPGIIPPHATLVFDVELLKLE
Non polymer #3 A1BB9

InChI=1S/C47H67N15O5/c1-7-46(4,5)38(63)42(66)61-19-9-8-10-36(61)41(65)53-34(16-13-31-11-14-33(67-6)15-12-31)40(64)48-26-32-25-47(32)17-20-59(21-18-47)44-55-43(54-35(24-30(2)3)39-50-28-51-58-39)56-45(57-44)60-22-23-62-37(27-60)49-29-52-62/h11-12,14-15,28-30,32,34-36H,7-10,13,16-27H2,1-6H3,(H,48,64)(H,53,65)(H,50,51,58)(H,54,55,56,57)/t32-,34+,35-,36-/m0/s1

CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)N[C@H](CCc2ccc(cc2)OC)C(=O)NC[C@@H]3CC34CCN(CC4)c5nc(nc(n5)N6CCn7c(ncn7)C6)N[C@@H](CC(C)C)c8nc[nH]n8
Non polymer #4 CL

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

[Cl-]
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