Structure of PDB 6q7d Chain A Binding Site BS01

Receptor Information
>6q7d 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]
AVLKFTTEIHPSCVTRQKVIGAGEFGEVYKGMLKTKEVPVAIKTLKAGYT
EKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKF
LREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVC
KVSDFGLIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWEL
SNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSIL
DKLIRAPDSLKTLADFDPRVSIRLP
Ligand information
Ligand IDHOT
InChIInChI=1S/C26H25F3N8O2/c1-16-5-6-17(22(39)31-19-4-2-3-18(14-19)26(27,28)29)13-21(16)32-23-33-24(36-10-7-20(38)8-11-36)35-25(34-23)37-12-9-30-15-37/h2-6,9,12-15,20,38H,7-8,10-11H2,1H3,(H,31,39)(H,32,33,34,35)
InChIKeyZHVJHWWEVILTJQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(cc1Nc2nc(nc(n2)N3CCC(CC3)O)n4ccnc4)C(=O)Nc5cccc(c5)C(F)(F)F
CACTVS 3.385Cc1ccc(cc1Nc2nc(nc(n2)n3ccnc3)N4CCC(O)CC4)C(=O)Nc5cccc(c5)C(F)(F)F
FormulaC26 H25 F3 N8 O2
Name3-[[4-imidazol-1-yl-6-(4-oxidanylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide
ChEMBL
DrugBank
ZINC
PDB chain6q7d 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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PDB6q7d Effects of NVP-BHG712 chemical modifications on EPHA2 binding and affinity
Resolution0.978 Å
Binding residue
(original residue number in PDB)		A644 E663 M667 T692 Y694 M695 Y735 L746 S756 D757 F758
Binding residue
(residue number reindexed from 1)		A41 E60 M64 T89 Y91 M92 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6q7d, PDBe:6q7d, PDBj:6q7d
PDBsum6q7d
PubMed
UniProtP29317|EPHA2_HUMAN Ephrin type-A receptor 2 (Gene Name=EPHA2)

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