Structure of PDB 7kxm Chain A Binding Site BS01

Receptor Information
>7kxm Chain A (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMS
EDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLRE
MRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVS
DFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMW
EIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKA
DERPTFKILLSNILDVMDEES
Ligand information
Ligand IDX9M
InChIInChI=1S/C35H35N5O3/c1-22-27(6-5-7-29(22)37-33(41)24-12-14-26(15-13-24)35(2,3)4)28-16-17-36-32-30(28)38-31(39-32)23-8-10-25(11-9-23)34(42)40-18-20-43-21-19-40/h5-17H,18-21H2,1-4H3,(H,37,41)(H,36,38,39)
InChIKeyCMNOPGSZOYYDCD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)c3ccnc4c3[nH]c(n4)c5ccc(cc5)C(=O)N6CCOCC6
CACTVS 3.385Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1c3ccnc4nc([nH]c34)c5ccc(cc5)C(=O)N6CCOCC6
ACDLabs 12.01c1(ccnc4c1nc(c2ccc(cc2)C(N3CCOCC3)=O)n4)c5c(C)c(ccc5)NC(=O)c6ccc(C(C)(C)C)cc6
FormulaC35 H35 N5 O3
Name4-tert-butyl-N-(2-methyl-3-{2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl}phenyl)benzamide
ChEMBLCHEMBL4872106
DrugBank
ZINC
PDB chain7kxm Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7kxm Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors.
Resolution1.33 Å
Binding residue
(original residue number in PDB)		L408 F413 V416 A428 K430 M477 A478 N479 G480 L528 D539 Y551
Binding residue
(residue number reindexed from 1)		L20 F25 V28 A40 K42 M89 A90 N91 G92 L140 D151 Y163
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D521 A523 R525 N526 D539
Catalytic site (residue number reindexed from 1) D133 A135 R137 N138 D151
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7kxm, PDBe:7kxm, PDBj:7kxm
PDBsum7kxm
PubMed33932711
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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