Structure of PDB 8boi Chain A Binding Site BS01

Receptor Information
>8boi 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 IDR0O
InChIInChI=1S/C32H32F3N9O/c1-20-6-7-21(15-27(20)39-29-25-18-37-43(3)30(25)41-28(40-29)22-5-4-10-36-17-22)31(45)38-24-9-8-23(26(16-24)32(33,34)35)19-44-13-11-42(2)12-14-44/h4-10,15-18H,11-14,19H2,1-3H3,(H,38,45)(H,39,40,41)
InChIKeyILZAZQWZEHBYCH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5ccc(c(c5)C(F)(F)F)CN6CCN(CC6)C
CACTVS 3.385CN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(Nc4nc(nc5n(C)ncc45)c6cccnc6)c3)cc2C(F)(F)F
FormulaC32 H32 F3 N9 O
Name4-methyl-~{N}-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
ChEMBL
DrugBank
ZINC
PDB chain8boi 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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PDB8boi Optimization of the Lead Compound NVP-BHG712 as a Colorectal Cancer Inhibitor.
Resolution1.63 Å
Binding residue
(original residue number in PDB)		V627 A644 E663 M667 I690 T692 Y694 M695 V736 H737 L746 V755 S756 D757 F758
Binding residue
(residue number reindexed from 1)		V24 A35 E54 M58 I81 T83 Y85 M86 V127 H128 L137 V146 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
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Biological Process
External links
PDB RCSB:8boi, PDBe:8boi, PDBj:8boi
PDBsum8boi
PubMed36799129
UniProtP29317|EPHA2_HUMAN Ephrin type-A receptor 2 (Gene Name=EPHA2)

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