2026-02-21_00000171|ligand|9ZLJ

Crystal structure of BTK kinase domain bound to compound YS1; X-ray diffraction 1.60Å

Protein #1 278 residues (96% resolved)

Raw Sequence ...

KNAPSTAGLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIREGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLPRPHLASERVYTIMYSCWHEKADERPSFKILLSNILDVMDEES

Canonical Sequence ...

Non polymer #2 A1C20

InChI=1S/C27H33ClN4O3/c1-3-25(34)32(15-13-19-16-30-27-26(19)18(2)12-14-29-27)22-8-6-21(7-9-22)31-24(33)17-35-23-10-4-20(28)5-11-23/h4-5,10-12,14,16,21-22H,3,6-9,13,15,17H2,1-2H3,(H,29,30)(H,31,33)/t21-,22-

InChI=1S/C27H33ClN4O3/c1-3-25(34)32(15-13-19-16-30-27-26(19)18(2)12-14-29-27)22-8-6-21(7-9-22)31-24(33)17-35-23-10-4-20(28)5-11-23/h4-5,10-12,14,16,21-22H,3,6-9,13,15,17H2,1-2H3,(H,29,30)(H,31,33)/t21-,22-

SMILES: CCC(=O)N(CCc1c[nH]c2c1c(ccn2)C)C3CCC(CC3)NC(=O)COc4ccc(cc4)Cl

CCC(=O)N(CCc1c[nH]c2c1c(ccn2)C)C3CCC(CC3)NC(=O)COc4ccc(cc4)Cl

Non polymer #3 IMD

InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/p+1

SMILES: c1c[nH+]c[nH]1

c1c[nH+]c[nH]1

Biounit #1 monomer

Reference