Structure of PDB 6q7f Chain A Binding Site BS01

Receptor Information
>6q7f Chain A (length=267) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTEIHPSCVTRQKVIGAGEFGEVYKGMLKTEVPVAIKTLKAGYTEKQRVD
FLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDG
EFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFG
PIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVMKA
INDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRAPD
SLKTLADFDPRVSIRLP
Ligand information
Ligand IDHNZ
InChIInChI=1S/C25H24F3N9O/c1-16-5-6-17(21(38)31-19-4-2-3-18(14-19)25(26,27)28)13-20(16)32-22-33-23(36-10-7-29-8-11-36)35-24(34-22)37-12-9-30-15-37/h2-6,9,12-15,29H,7-8,10-11H2,1H3,(H,31,38)(H,32,33,34,35)
InChIKeyNMVJFOBGLWAPPI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(cc1Nc2nc(nc(n2)N3CCNCC3)n4ccnc4)C(=O)Nc5cccc(c5)C(F)(F)F
CACTVS 3.385Cc1ccc(cc1Nc2nc(nc(n2)n3ccnc3)N4CCNCC4)C(=O)Nc5cccc(c5)C(F)(F)F
FormulaC25 H24 F3 N9 O
Name3-[(4-imidazol-1-yl-6-piperazin-1-yl-1,3,5-triazin-2-yl)amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide
ChEMBL
DrugBank
ZINC
PDB chain6q7f 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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PDB6q7f Effects of NVP-BHG712 chemical modifications on EPHA2 binding and affinity
Resolution1.204 Å
Binding residue
(original residue number in PDB)		A644 K646 E663 M667 T692 Y694 M695 Y735 N744 L746 S756 D757
Binding residue
(residue number reindexed from 1)		A35 K37 E54 M58 T83 Y85 M86 Y126 N135 L137 S147 D148
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D739 A741 R743 N744 D757 P780
Catalytic site (residue number reindexed from 1) D130 A132 R134 N135 D148 P151
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:6q7f, PDBe:6q7f, PDBj:6q7f
PDBsum6q7f
PubMed
UniProtP29317|EPHA2_HUMAN Ephrin type-A receptor 2 (Gene Name=EPHA2)

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