Structure of PDB 6yyg Chain A Binding Site BS01

Receptor Information
>6yyg Chain A (length=164) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAVILESIFLKRSQQSPLNFKKRLFLLTVHKLSYYEYDFERGRRGSKKGS
IDVEKITCVETVVPEKNPPPERQIPRRGEESSEMEQISIIERFPYPFQVV
YDEGPLYVFSPTEELRKRWIHQLKNVIRYNSDLVQKYHPCFWIDGQYLCC
SQTAKNAMGCQILE
Ligand information
Ligand IDQ1B
InChIInChI=1S/C9H6F3NO2/c10-9(11,12)15-6-1-2-7-5(3-6)4-8(14)13-7/h1-3H,4H2,(H,13,14)
InChIKeyNJZFZLIOCDIELL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1OC(F)(F)F)CC(=O)N2
CACTVS 3.385FC(F)(F)Oc1ccc2NC(=O)Cc2c1
FormulaC9 H6 F3 N O2
Name5-(trifluoromethyloxy)-1,3-dihydroindol-2-one
ChEMBL
DrugBank
ZINCZINC000012471834
PDB chain6yyg Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6yyg Optimising crystallographic systems for structure-guided drug discovery
Resolution1.95 Å
Binding residue
(original residue number in PDB)		K12 S14 Q15 L37 Y39 S55 I56 Y106 L111
Binding residue
(residue number reindexed from 1)		K11 S13 Q14 L32 Y34 S50 I51 Y101 L106
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Biological Process
GO:0035556 intracellular signal transduction

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Biological Process
External links
PDB RCSB:6yyg, PDBe:6yyg, PDBj:6yyg
PDBsum6yyg
PubMed
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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