2026-09-05_00000300|ligand|9XYY

Crystal structure of BTK kinase domain bound to an ibrutinib analog with a 2-butynamide warhead; X-ray diffraction 2.48Å
Protein #1 271 residues (97% resolved)

MEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIRMIREGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGMTRYVLDDEYTSSTGSKFPVKWASPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLPRPHLASERVYTIMYSCWHEKADERPSFKILLSNILDVMDEESHHHHHH

MEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIRMIREGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGMTRYVLDDEYTSSTGSKFPVKWASPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLPRPHLASERVYTIMYSCWHEKADERPSFKILLSNILDVMDEESHHHHHH
Non polymer #2 A1CSA

InChI=1S/C26H26N6O2/c1-2-7-22(33)31-15-6-8-19(16-31)32-26-23(25(27)28-17-29-26)24(30-32)18-11-13-21(14-12-18)34-20-9-4-3-5-10-20/h2-5,7,9-14,17,19H,6,8,15-16H2,1H3,(H2,27,28,29)/b7-2+/t19-/m1/s1

C/C=C/C(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N
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Reference