Structure of PDB 7kxl Chain A Binding Site BS01

Receptor Information
>7kxl Chain A (length=267) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDE
FIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRH
RFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFG
LSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIY
SLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADER
PTFKILLSNILDVMDEE
Ligand information
Ligand IDX9J
InChIInChI=1S/C24H23FN8O2/c1-24(2,3)23-31-22(35-32-23)21(34)27-10-14-6-5-13(9-17(14)25)16-7-8-26-20-18(16)29-19(30-20)15-11-28-33(4)12-15/h5-9,11-12H,10H2,1-4H3,(H,27,34)(H,26,29,30)
InChIKeyKHIWVHWOVLFXIZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c2cc(CNC(=O)c1nc(no1)C(C)(C)C)c(cc2c3ccnc5c3nc(c4cn(C)nc4)n5)F
CACTVS 3.385Cn1cc(cn1)c2[nH]c3c(nccc3c4ccc(CNC(=O)c5onc(n5)C(C)(C)C)c(F)c4)n2
OpenEye OEToolkits 2.0.7CC(C)(C)c1nc(on1)C(=O)NCc2ccc(cc2F)c3ccnc4c3[nH]c(n4)c5cnn(c5)C
FormulaC24 H23 F N8 O2
Name3-tert-butyl-N-({2-fluoro-4-[2-(1-methyl-1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl}methyl)-1,2,4-oxadiazole-5-carboxamide
ChEMBLCHEMBL4850235
DrugBank
ZINC
PDB chain7kxl 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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PDB7kxl Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		L408 G409 F413 V416 A428 K430 M477 G480 N526 L528 D539 L542 S543
Binding residue
(residue number reindexed from 1)		L17 G18 F22 V25 A37 K39 M86 G89 N135 L137 D148 L151 S152
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D521 R525 N526 D539
Catalytic site (residue number reindexed from 1) D130 R134 N135 D148
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:7kxl, PDBe:7kxl, PDBj:7kxl
PDBsum7kxl
PubMed33932711
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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