Structure of PDB 6q7c Chain A Binding Site BS01

Receptor Information
>6q7c Chain A (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QAVLKFTTEIHPSCVTRQKVIGAFGEVYKGMLKTKEVPVAIKTLKAGYTE
KQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFL
REKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCK
VSDFGLSGKIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYW
ELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVS
ILDKLIRAPDSLKTLADFDPRVSIRLP
Ligand information
Ligand IDHOK
InChIInChI=1S/C26H25F3N8O2/c1-16-7-8-17(22(39)31-19-5-2-4-18(13-19)26(27,28)29)12-21(16)32-23-33-24(36-10-3-6-20(38)14-36)35-25(34-23)37-11-9-30-15-37/h2,4-5,7-9,11-13,15,20,38H,3,6,10,14H2,1H3,(H,31,39)(H,32,33,34,35)/t20-/m0/s1
InChIKeyJHUYRHDBWXUNON-FQEVSTJZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(cc1Nc2nc(nc(n2)N3CCCC(C3)O)n4ccnc4)C(=O)Nc5cccc(c5)C(F)(F)F
CACTVS 3.385Cc1ccc(cc1Nc2nc(nc(n2)n3ccnc3)N4CCC[C@H](O)C4)C(=O)Nc5cccc(c5)C(F)(F)F
OpenEye OEToolkits 2.0.6Cc1ccc(cc1Nc2nc(nc(n2)N3CCC[C@@H](C3)O)n4ccnc4)C(=O)Nc5cccc(c5)C(F)(F)F
CACTVS 3.385Cc1ccc(cc1Nc2nc(nc(n2)n3ccnc3)N4CCC[CH](O)C4)C(=O)Nc5cccc(c5)C(F)(F)F
FormulaC26 H25 F3 N8 O2
Name3-[[4-imidazol-1-yl-6-[(3~{S})-3-oxidanylpiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide
ChEMBL
DrugBank
ZINC
PDB chain6q7c 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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PDB6q7c Effects of NVP-BHG712 chemical modifications on EPHA2 binding and affinity
Resolution1.049 Å
Binding residue
(original residue number in PDB)		I619 V627 A644 K646 E663 M667 T692 Y694 M695 Y735 L746 S756 D757 F758
Binding residue
(residue number reindexed from 1)		I21 V27 A40 K42 E59 M63 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 P161
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
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Biological Process
External links
PDB RCSB:6q7c, PDBe:6q7c, PDBj:6q7c
PDBsum6q7c
PubMed
UniProtP29317|EPHA2_HUMAN Ephrin type-A receptor 2 (Gene Name=EPHA2)

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