Structure of PDB 5ia3 Chain A Binding Site BS01

Receptor Information
>5ia3 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]
LKFTTEIHPSCVTRQKVIGAGEFGEVYKGMLKKKEVPVAIKTLKAGYTEK
QRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLR
EKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKV
SDFGLSRIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWEL
SNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSIL
DKLIRAPDSLKTLADFDPRVSIRLP
Ligand information
Ligand IDP17
InChIInChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26)
InChIKeyVAARYSWULJUGST-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1c2c(cnc(n2)Nc3cccc(c3)SC)C=C(C1=O)c4c(cccc4Cl)Cl
CACTVS 3.341CSc1cccc(Nc2ncc3C=C(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)c1
ACDLabs 10.04Clc4cccc(Cl)c4C3=Cc1c(nc(nc1)Nc2cccc(SC)c2)N(C3=O)C
FormulaC21 H16 Cl2 N4 O S
Name6-(2,6-DICHLORO-PHENYL)-8-METHYL-2-(3-METHYLSULFANYL-PHENYLAMINO)-8H-PYRIDO[2,3-D]PYRIMIDIN-7-ONE;
PD173955
ChEMBLCHEMBL386051
DrugBankDB02567
ZINCZINC000002047743
PDB chain5ia3 Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ia3 Chemical Proteomics and Structural Biology Define EPHA2 Inhibition by Clinical Kinase Drugs.
Resolution1.788 Å
Binding residue
(original residue number in PDB)		V627 A644 I645 K646 E663 T692 Y694 M695 G698 L746
Binding residue
(residue number reindexed from 1)		V26 A39 I40 K41 E58 T87 Y89 M90 G93 L141
Annotation score1
Binding affinityMOAD: Kd=46nM
PDBbind-CN: -logKd/Ki=7.34,Kd=46nM
BindingDB: Kd=3.8nM
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 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:5ia3, PDBe:5ia3, PDBj:5ia3
PDBsum5ia3
PubMed27768280
UniProtP29317|EPHA2_HUMAN Ephrin type-A receptor 2 (Gene Name=EPHA2)

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