Structure of PDB 8boh Chain A Binding Site BS01

Receptor Information
>8boh Chain A (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FTTEIHPSCVTRQKVIGAGEFGEVYKGMLKEVPVAIKTLKAGYTEKQRVD
FLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDG
EFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFG
LIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVM
KAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRA
PDSLKTLADFDPRVSIRLP
Ligand information
Ligand IDR0T
InChIInChI=1S/C30H24F3N9O/c1-17-6-7-19(29(43)37-22-10-21(30(31,32)33)11-23(12-22)42-15-18(2)35-16-42)9-25(17)38-27-24-14-36-41(3)28(24)40-26(39-27)20-5-4-8-34-13-20/h4-16H,1-3H3,(H,37,43)(H,38,39,40)
InChIKeyPURQMMYVBMISCI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5cc(cc(c5)n6cc(nc6)C)C(F)(F)F
CACTVS 3.385Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cc(cc(c4)C(F)(F)F)n5cnc(C)c5)nc(nc12)c6cccnc6
FormulaC30 H24 F3 N9 O
Name4-methyl-~{N}-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
ChEMBL
DrugBank
ZINC
PDB chain8boh 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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PDB8boh Optimization of the Lead Compound NVP-BHG712 as a Colorectal Cancer Inhibitor.
Resolution1.42 Å
Binding residue
(original residue number in PDB)		I619 V627 A644 E663 M667 T692 Y694 M695 Y735 L746 S756 D757 F758
Binding residue
(residue number reindexed from 1)		I16 V24 A35 E54 M58 T83 Y85 M86 Y126 L137 S147 D148 F149
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8boh, PDBe:8boh, PDBj:8boh
PDBsum8boh
PubMed36799129
UniProtP29317|EPHA2_HUMAN Ephrin type-A receptor 2 (Gene Name=EPHA2)

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