Structure of PDB 5nki Chain A Binding Site BS01

Receptor Information
>5nki Chain A (length=268) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FTTEIHPSCVTRQKVIGAGEFGEVYKGMLKKEVPVAIKTLKAGYTEKQRV
DFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKD
GEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDF
GPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVMK
AINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRAP
DSLKTLADFDPRVSIRLP
Ligand information
Ligand ID8ZW
InChIInChI=1S/C22H23ClN4O4S2/c1-14-4-3-5-18(23)20(14)26-21(28)19-13-24-22(32-19)25-15-10-16(27-6-8-31-9-7-27)12-17(11-15)33(2,29)30/h3-5,10-13H,6-9H2,1-2H3,(H,24,25)(H,26,28)
InChIKeyJWVBEFCCTKVFPM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cc(cc(c3)[S](C)(=O)=O)N4CCOCC4)nc2
OpenEye OEToolkits 2.0.6Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(cc(c3)S(=O)(=O)C)N4CCOCC4)Cl
FormulaC22 H23 Cl N4 O4 S2
Name~{N}-(2-chloranyl-6-methyl-phenyl)-2-[(3-methylsulfonyl-5-morpholin-4-yl-phenyl)amino]-1,3-thiazole-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5nki 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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PDB5nki Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors.
Resolution1.675 Å
Binding residue
(original residue number in PDB)		A644 K646 E663 I690 T692 M695 E696 G698 L746
Binding residue
(residue number reindexed from 1)		A36 K38 E55 I82 T84 M87 E88 G90 L138
Annotation score1
Binding affinityMOAD: Kd=18.62nM
PDBbind-CN: -logKd/Ki=7.72,Kd=19nM
Enzymatic activity
Catalytic site (original residue number in PDB) D739 A741 R743 N744 D757 P780
Catalytic site (residue number reindexed from 1) D131 A133 R135 N136 D149 P152
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:5nki, PDBe:5nki, PDBj:5nki
PDBsum5nki
PubMed28544567
UniProtP29317|EPHA2_HUMAN Ephrin type-A receptor 2 (Gene Name=EPHA2)

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