Structure of PDB 8bok Chain A Binding Site BS01

Receptor Information
>8bok Chain A (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTEIHPSCVTRQKVIGAGEVYKGMLKTSKEVPVAIKTLKAGYTEKQRVDF
LGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDGE
FSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFGL
SRVLEDDPEATYTTSGGKIPIRWTAPEAISYRKFTSASDVWSFGIVMWEV
MTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERAR
RPKFADIVSILDKLIRAPDSLKTLADFDPR
Ligand information
Ligand IDR0X
InChIInChI=1S/C27H25N7O3/c1-16-7-8-17(27(35)30-19-11-20(36-3)13-21(12-19)37-4)10-23(16)31-25-22-15-29-34(2)26(22)33-24(32-25)18-6-5-9-28-14-18/h5-15H,1-4H3,(H,30,35)(H,31,32,33)
InChIKeyQUSRKKAMVTXFME-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5cc(cc(c5)OC)OC
CACTVS 3.385COc1cc(NC(=O)c2ccc(C)c(Nc3nc(nc4n(C)ncc34)c5cccnc5)c2)cc(OC)c1
FormulaC27 H25 N7 O3
Name~{N}-(3,5-dimethoxyphenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
ChEMBL
DrugBank
ZINC
PDB chain8bok Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8bok Optimization of the Lead Compound NVP-BHG712 as a Colorectal Cancer Inhibitor.
Resolution2.02 Å
Binding residue
(original residue number in PDB)		V627 A644 E663 M667 F670 T692 M695 Y735 L746 S756 D757 F758
Binding residue
(residue number reindexed from 1)		V20 A34 E53 M57 F60 T82 M85 Y125 L136 S146 D147 F148
Annotation score1
Enzymatic activity
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:8bok, PDBe:8bok, PDBj:8bok
PDBsum8bok
PubMed36799129
UniProtP29317|EPHA2_HUMAN Ephrin type-A receptor 2 (Gene Name=EPHA2)

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