Structure of PDB 6hev Chain A Binding Site BS01

Receptor Information
>6hev 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]
AVLKFTTEIHPSCVTRQKVIGAGEFGEVYKGMLKKEVPVAIKTLKAGYTE
KQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFL
REKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCK
VSDFGLSIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWEL
SNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSIL
DKLIRAPDSLKTLADFDPRVSIRLP
Ligand information
Ligand IDG0K
InChIInChI=1S/C27H19F3N6O/c1-16-9-10-17(26(37)33-20-7-2-6-19(14-20)27(28,29)30)13-22(16)34-25-21-8-4-12-32-24(21)35-23(36-25)18-5-3-11-31-15-18/h2-15H,1H3,(H,33,37)(H,32,34,35,36)
InChIKeySNMQSFPKJXPDDI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(cc1Nc2nc(nc3ncccc23)c4cccnc4)C(=O)Nc5cccc(c5)C(F)(F)F
OpenEye OEToolkits 2.0.6Cc1ccc(cc1Nc2c3cccnc3nc(n2)c4cccnc4)C(=O)Nc5cccc(c5)C(F)(F)F
FormulaC27 H19 F3 N6 O
Name4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide
ChEMBL
DrugBank
ZINC
PDB chain6hev Chain A Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6hev Effects of NVP-BHG712 chemical modifications on EPHA2 binding and affinity
Resolution1.28 Å
Binding residue
(original residue number in PDB)		V627 A644 K646 E663 M667 I676 I690 T692 Y694 M695 Y735 S756 D757 F758
Binding residue
(residue number reindexed from 1)		V28 A40 K42 E59 M63 I72 I86 T88 Y90 M91 Y131 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 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

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Molecular Function
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Biological Process
External links
PDB RCSB:6hev, PDBe:6hev, PDBj:6hev
PDBsum6hev
PubMed
UniProtP29317|EPHA2_HUMAN Ephrin type-A receptor 2 (Gene Name=EPHA2)

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