Structure of PDB 5l6p Chain A Binding Site BS01

Receptor Information
>5l6p Chain A (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CVKIEEVIGAGEFGEVCRGRLKQPGRREVFVAIKTLKVGYTERQRRDFLS
EASIMGQFDHPNIIRLEGVVTKSRPVMILTEFMENCALDSFLRLNDGQFT
VIQLVGMLRGIAAGMKYLSEMNYVHRDLAARNILVNSNLVCKVSDFGLSR
FLEDDPSDPTYTSSLGGKIPIRWTAPEAIAYRKFTSASDVWSYGIVMWEV
MSYGERPYWDMSNQDVINAVEQDYRLPPPMDCPTALHQLMLDCWVRDRNL
RPKFSQIVNTLDKLIRNPASLKVI
Ligand information
Ligand ID6P8
InChIInChI=1S/C16H14N4O/c1-11(21)19-13-7-8-14-15(9-13)17-10-18-16(14)20-12-5-3-2-4-6-12/h2-10H,1H3,(H,19,21)(H,17,18,20)
InChIKeyYGGWNWGVYREPPF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC(=O)Nc1ccc2c(c1)ncnc2Nc3ccccc3
CACTVS 3.385CC(=O)Nc1ccc2c(Nc3ccccc3)ncnc2c1
FormulaC16 H14 N4 O
Name~{N}-(4-phenylazanylquinazolin-7-yl)ethanamide
ChEMBL
DrugBank
ZINCZINC000584904947
PDB chain5l6p Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5l6p Development of Specific, Irreversible Inhibitors for a Receptor Tyrosine Kinase EphB3.
Resolution2.26 Å
Binding residue
(original residue number in PDB)		I639 A663 K665 T711 M714 C717 L765
Binding residue
(residue number reindexed from 1)		I8 A32 K34 T80 M83 C86 L134
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.26,IC50=55nM
Enzymatic activity
Catalytic site (original residue number in PDB) D758 A760 R762 N763 D776 K799
Catalytic site (residue number reindexed from 1) D127 A129 R131 N132 D145 K168
Enzyme Commision number 2.7.10.1: receptor 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

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Molecular Function
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Biological Process
External links
PDB RCSB:5l6p, PDBe:5l6p, PDBj:5l6p
PDBsum5l6p
PubMed27478969
UniProtP54753|EPHB3_HUMAN Ephrin type-B receptor 3 (Gene Name=EPHB3)

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