Structure of PDB 6q7g Chain A Binding Site BS01

Receptor Information
>6q7g Chain A (length=273) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLKFTTEIHPSCVTRQKVIGAGEFGEVYKGMLKTKEVPVAIKTLKAGYTE
KQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFL
REKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCK
VSDFGLPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSN
HEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDK
LIRAPDSLKTLADFDPRVSIRLP
Ligand information
Ligand IDHO8
InChIInChI=1S/C25H23F3N8O2/c1-16-5-6-17(21(37)30-19-4-2-3-18(14-19)25(26,27)28)13-20(16)31-22-32-23(35-9-11-38-12-10-35)34-24(33-22)36-8-7-29-15-36/h2-8,13-15H,9-12H2,1H3,(H,30,37)(H,31,32,33,34)
InChIKeyAAEATOJNNUJMHY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(cc1Nc2nc(nc(n2)N3CCOCC3)n4ccnc4)C(=O)Nc5cccc(c5)C(F)(F)F
CACTVS 3.385Cc1ccc(cc1Nc2nc(nc(n2)n3ccnc3)N4CCOCC4)C(=O)Nc5cccc(c5)C(F)(F)F
FormulaC25 H23 F3 N8 O2
Name3-[(4-imidazol-1-yl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide
ChEMBL
DrugBank
ZINC
PDB chain6q7g 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6q7g Effects of NVP-BHG712 chemical modifications on EPHA2 binding and affinity
Resolution1.047 Å
Binding residue
(original residue number in PDB)		V627 A644 E663 M667 I676 T692 Y694 M695 Y735 L746 S756 D757 F758
Binding residue
(residue number reindexed from 1)		V27 A40 E59 M63 I72 T88 Y90 M91 Y131 L142 S152 D153 F154
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D739 A741 R743 N744 D757 P780
Catalytic site (residue number reindexed from 1) D135 A137 R139 N140 D153 P157
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:6q7g, PDBe:6q7g, PDBj:6q7g
PDBsum6q7g
PubMed
UniProtP29317|EPHA2_HUMAN Ephrin type-A receptor 2 (Gene Name=EPHA2)

[Back to BioLiP]