Structure of PDB 6q7e Chain A Binding Site BS01

Receptor Information
>6q7e Chain A (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLKFTTEIHPSCVTRQKVIGAGEFGEVYKGMLKTEVPVAIKTLKAGYTEK
QRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLR
EKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKV
SDFGLPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNH
EVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKL
IRAPDSLKTLADFDPRVSIRLP
Ligand information
Ligand IDHMW
InChIInChI=1S/C25H23F3N8O2/c1-15-5-6-16(21(38)30-18-4-2-3-17(12-18)25(26,27)28)11-20(15)31-22-32-23(35-9-7-19(37)13-35)34-24(33-22)36-10-8-29-14-36/h2-6,8,10-12,14,19,37H,7,9,13H2,1H3,(H,30,38)(H,31,32,33,34)/t19-/m1/s1
InChIKeyIOGRLXUUAIVKHX-LJQANCHMSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(cc1Nc2nc(nc(n2)n3ccnc3)N4CC[C@@H](O)C4)C(=O)Nc5cccc(c5)C(F)(F)F
OpenEye OEToolkits 2.0.6Cc1ccc(cc1Nc2nc(nc(n2)N3CC[C@H](C3)O)n4ccnc4)C(=O)Nc5cccc(c5)C(F)(F)F
CACTVS 3.385Cc1ccc(cc1Nc2nc(nc(n2)n3ccnc3)N4CC[CH](O)C4)C(=O)Nc5cccc(c5)C(F)(F)F
OpenEye OEToolkits 2.0.6Cc1ccc(cc1Nc2nc(nc(n2)N3CCC(C3)O)n4ccnc4)C(=O)Nc5cccc(c5)C(F)(F)F
FormulaC25 H23 F3 N8 O2
Name3-[[4-imidazol-1-yl-6-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide
ChEMBL
DrugBank
ZINC
PDB chain6q7e 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]
PDB6q7e Effects of NVP-BHG712 chemical modifications on EPHA2 binding and affinity
Resolution1.059 Å
Binding residue
(original residue number in PDB)		A644 K646 E663 M667 I676 T692 Y694 M695 Y735 L746 S756 D757 F758
Binding residue
(residue number reindexed from 1)		A39 K41 E58 M62 I71 T87 Y89 M90 Y130 L141 S151 D152 F153
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D739 A741 R743 N744 D757 P780
Catalytic site (residue number reindexed from 1) D134 A136 R138 N139 D152 P156
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:6q7e, PDBe:6q7e, PDBj:6q7e
PDBsum6q7e
PubMed
UniProtP29317|EPHA2_HUMAN Ephrin type-A receptor 2 (Gene Name=EPHA2)

[Back to BioLiP]