Structure of PDB 5nkh Chain A Binding Site BS01

Receptor Information
>5nkh Chain A (length=295) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLKFTTEIHPSCVTRQKVIGAGEFGEVYKGMLKTSSGKKEVPVAIKTLKA
GYTEKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGAL
DKFLREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSN
LVCKVSDFGLSRVLEDDPEATYTTSGGKIPIRWTAPEAISYRKFTSASDV
WSFGIVMWEVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLM
MQCWQQERARRPKFADIVSILDKLIRAPDSLKTLADFDPRVSIRL
Ligand information
Ligand ID8ZQ
InChIInChI=1S/C29H29ClN6O2S/c1-17-5-4-7-23(30)26(17)36-28(38)25-16-33-29(39-25)35-21-14-18(22-6-2-3-8-24(22)31)13-19(15-21)27(37)34-20-9-11-32-12-10-20/h2-8,13-16,20,32H,9-12,31H2,1H3,(H,33,35)(H,34,37)(H,36,38)
InChIKeyIPDDCJRBTYYNRD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(cc(c3)C(=O)NC4CCNCC4)c5ccccc5N)Cl
CACTVS 3.385Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cc(cc(c3)c4ccccc4N)C(=O)NC5CCNCC5)nc2
FormulaC29 H29 Cl N6 O2 S
Name2-[[3-(2-aminophenyl)-5-(piperidin-4-ylcarbamoyl)phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5nkh 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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PDB5nkh Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors.
Resolution1.29 Å
Binding residue
(original residue number in PDB)		I619 G620 A644 K646 I690 T692 Y694 M695 E696 G698 L746
Binding residue
(residue number reindexed from 1)		I19 G20 A44 K46 I90 T92 Y94 M95 E96 G98 L146
Annotation score1
Binding affinityMOAD: Kd=25.7nM
PDBbind-CN: -logKd/Ki=7.59,Kd=26nM
Enzymatic activity
Catalytic site (original residue number in PDB) D739 A741 R743 N744 D757 D766 P780
Catalytic site (residue number reindexed from 1) D139 A141 R143 N144 D157 D166 P180
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:5nkh, PDBe:5nkh, PDBj:5nkh
PDBsum5nkh
PubMed28544567
UniProtP29317|EPHA2_HUMAN Ephrin type-A receptor 2 (Gene Name=EPHA2)

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