Structure of PDB 6hes Chain A Binding Site BS01

Receptor Information
>6hes Chain A (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QAVLKFTTEIHPSCVTRQKVIGAGEFGEVYKGMLKKEVPVAIKTLKAGYT
EKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKF
LREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVC
KVSDFGLSPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWEL
SNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSIL
DKLIRAPDSLKTLADFDPRVSIRLP
Ligand information
Ligand IDG0H
InChIInChI=1S/C28H20F3N5O/c1-17-11-12-18(27(37)33-21-8-4-7-20(15-21)28(29,30)31)14-24(17)35-26-22-9-2-3-10-23(22)34-25(36-26)19-6-5-13-32-16-19/h2-16H,1H3,(H,33,37)(H,34,35,36)
InChIKeyIGEHRXWXMHBWMM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(cc1Nc2nc(nc3ccccc23)c4cccnc4)C(=O)Nc5cccc(c5)C(F)(F)F
OpenEye OEToolkits 2.0.6Cc1ccc(cc1Nc2c3ccccc3nc(n2)c4cccnc4)C(=O)Nc5cccc(c5)C(F)(F)F
FormulaC28 H20 F3 N5 O
Name4-methyl-3-[(2-pyridin-3-ylquinazolin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide
ChEMBL
DrugBank
ZINC
PDB chain6hes Chain A Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6hes Effects of NVP-BHG712 chemical modifications on EPHA2 binding and affinity
Resolution1.128 Å
Binding residue
(original residue number in PDB)		V627 A644 E663 M667 T692 Y694 Y735 L746 S756 D757 F758
Binding residue
(residue number reindexed from 1)		V29 A41 E60 M64 T89 Y91 Y132 L143 S153 D154 F155
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D739 A741 R743 N744 D757 P780
Catalytic site (residue number reindexed from 1) D136 A138 R140 N141 D154 P159
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:6hes, PDBe:6hes, PDBj:6hes
PDBsum6hes
PubMed
UniProtP29317|EPHA2_HUMAN Ephrin type-A receptor 2 (Gene Name=EPHA2)

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