Structure of PDB 8bof Chain A Binding Site BS01

Receptor Information
>8bof Chain A (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTEIHPSCVTRQKVIGAGEFGEVYKGMLKTEVPVAIKTLKAGYTEKQRVD
FLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDG
EFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFP
IRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVMKAI
NDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRAPDS
LKTLADFDPRVSIRLP
Ligand information
Ligand IDR3L
InChIInChI=1S/C26H23N7O/c1-16-6-4-8-20(12-16)29-26(34)18-10-9-17(2)22(13-18)30-24-21-15-28-33(3)25(21)32-23(31-24)19-7-5-11-27-14-19/h4-15H,1-3H3,(H,29,34)(H,30,31,32)
InChIKeyBZJAAQAQRWJHJG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1cccc(c1)NC(=O)c2ccc(c(c2)Nc3c4cnn(c4nc(n3)c5cccnc5)C)C
CACTVS 3.385Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(C)c4)nc(nc12)c5cccnc5
FormulaC26 H23 N7 O
Name4-methyl-~{N}-(3-methylphenyl)-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
ChEMBL
DrugBank
ZINC
PDB chain8bof 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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PDB8bof Optimization of the Lead Compound NVP-BHG712 as a Colorectal Cancer Inhibitor.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		A644 E663 M667 I690 T692 Y694 Y735 L746 S756 D757 F758
Binding residue
(residue number reindexed from 1)		A35 E54 M58 I81 T83 Y85 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

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Molecular Function
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Biological Process
External links
PDB RCSB:8bof, PDBe:8bof, PDBj:8bof
PDBsum8bof
PubMed36799129
UniProtP29317|EPHA2_HUMAN Ephrin type-A receptor 2 (Gene Name=EPHA2)

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