2025-08-09_00000262
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ligand
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9EJJ
Bruton's tyrosine kinase in complex with compound PTI55;
X-ray diffraction 2.03Å
Protein #1
279 residues (92% resolved)
Raw Sequence ...
MKNAPSTAGGGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIREGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEETSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLPRPHLASERVYTIMYSCWHEKADERPSFKILLSNILDVMDEES
Canonical Sequence ...
MKNAPSTAGGGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIREGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEETSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLPRPHLASERVYTIMYSCWHEKADERPSFKILLSNILDVMDEES
Non polymer #2
A1BIZ
InChI=1S/C27H25F3N8O3/c28-27(29,30)41-19-9-10-32-20(12-19)35-25(39)16-5-3-15(4-6-16)22-21-23(31)33-14-34-24(21)38(36-22)18-2-1-11-37(13-18)26(40)17-7-8-17/h3-6,9-10,12,14,17-18H,1-2,7-8,11,13H2,(H2,31,33,34)(H,32,35,39)/t18-/m1/s1
InChI=1S/C27H25F3N8O3/c28-27(29,30)41-19-9-10-32-20(12-19)35-25(39)16-5-3-15(4-6-16)22-21-23(31)33-14-34-24(21)38(36-22)18-2-1-11-37(13-18)26(40)17-7-8-17/h3-6,9-10,12,14,17-18H,1-2,7-8,11,13H2,(H2,31,33,34)(H,32,35,39)/t18-/m1/s1
SMILES: c1cc(ccc1c2c3c(ncnc3n(n2)[C@@H]4CCCN(C4)C(=O)C5CC5)N)C(=O)Nc6cc(ccn6)OC(F)(F)F
c1cc(ccc1c2c3c(ncnc3n(n2)[C@@H]4CCCN(C4)C(=O)C5CC5)N)C(=O)Nc6cc(ccn6)OC(F)(F)F
Biounit #1
monomer
Download coordinates
Biounit #2
monomer
Download coordinates
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Model
Reference
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