2025-08-09_00000264|ligand|9EJS

Bruton's tyrosine kinase with mutations in the activation loop in complex with compound PTI52; X-ray diffraction 2.26Å

Protein #1 271 residues (98% resolved)

Raw Sequence ...

MEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIRMIREGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGMTRYVLDDEYTSSTGSKFPVKWASPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLPRPHLASERVYTIMYSCWHEKADERPSFKILLSNILDVMDEESHHHHHH

Canonical Sequence ...

Non polymer #2 A1BI0

InChI=1S/C29H30N8O2/c30-26-24-25(18-5-7-19(8-6-18)28(38)34-23-14-21(11-12-31-23)17-3-4-17)35-37(27(24)33-16-32-26)22-2-1-13-36(15-22)29(39)20-9-10-20/h5-8,11-12,14,16-17,20,22H,1-4,9-10,13,15H2,(H2,30,32,33)(H,31,34,38)/t22-/m1/s1

InChI=1S/C29H30N8O2/c30-26-24-25(18-5-7-19(8-6-18)28(38)34-23-14-21(11-12-31-23)17-3-4-17)35-37(27(24)33-16-32-26)22-2-1-13-36(15-22)29(39)20-9-10-20/h5-8,11-12,14,16-17,20,22H,1-4,9-10,13,15H2,(H2,30,32,33)(H,31,34,38)/t22-/m1/s1

SMILES: c1cc(ccc1c2c3c(ncnc3n(n2)[C@@H]4CCCN(C4)C(=O)C5CC5)N)C(=O)Nc6cc(ccn6)C7CC7

c1cc(ccc1c2c3c(ncnc3n(n2)[C@@H]4CCCN(C4)C(=O)C5CC5)N)C(=O)Nc6cc(ccn6)C7CC7

Non polymer #3 DMS

InChI=1S/C2H6OS/c1-4(2)3/h1-2H3

SMILES: CS(=O)C

CS(=O)C

Biounit #1 monomer

Biounit #2 monomer

Biounit #3 monomer

Reference