Structure of PDB 7yc9 Chain A Binding Site BS01

Receptor Information
>7yc9 Chain A (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIE
EAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQ
TQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSR
YVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLG
KMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTF
KILLSNILDVMDEE
Ligand information
Ligand IDIS4
InChIInChI=1S/C23H30BrN5O4/c1-4-18(30)28-9-6-13(7-10-28)15-5-8-26-23-19(22(25)31)21(27-29(15)23)14-11-16(32-2)20(24)17(12-14)33-3/h11-13,15,26H,4-10H2,1-3H3,(H2,25,31)/t15-/m0/s1
InChIKeyGQJVVSVHZDAEOE-HNNXBMFYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(=O)N1CCC(CC1)[CH]2CCNc3n2nc(c4cc(OC)c(Br)c(OC)c4)c3C(N)=O
CACTVS 3.385CCC(=O)N1CCC(CC1)[C@@H]2CCNc3n2nc(c4cc(OC)c(Br)c(OC)c4)c3C(N)=O
OpenEye OEToolkits 2.0.7CCC(=O)N1CCC(CC1)C2CCNc3n2nc(c3C(=O)N)c4cc(c(c(c4)OC)Br)OC
OpenEye OEToolkits 2.0.7CCC(=O)N1CCC(CC1)[C@@H]2CCNc3n2nc(c3C(=O)N)c4cc(c(c(c4)OC)Br)OC
FormulaC23 H30 Br N5 O4
Name(7~{S})-2-(4-bromanyl-3,5-dimethoxy-phenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7yc9 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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PDB7yc9 Discovery of BGB-8035, a Highly Selective Covalent Inhibitor of Bruton's Tyrosine Kinase for B-Cell Malignancies and Autoimmune Diseases.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		A428 K430 I472 T474 M477 G480 C481 L528 F540
Binding residue
(residue number reindexed from 1)		A34 K36 I78 T80 M83 G86 C87 L134 F146
Annotation score1
Enzymatic activity
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:7yc9, PDBe:7yc9, PDBj:7yc9
PDBsum7yc9
PubMed36912866
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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