Structure of PDB 5nkb Chain A Binding Site BS01

Receptor Information
>5nkb Chain A (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTEIHPSCVTRQKVIGAGEFGEVYKGMLKKEVPVAIKTLKAGYTEKQRVD
FLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDG
EFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFG
LSRVLEDDPEATYTTGKIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVM
TYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARR
PKFADIVSILDKLIRAPDSLKTLADFDPRVSIRLP
Ligand information
Ligand ID8ZT
InChIInChI=1S/C25H28ClN5O3S/c1-17-3-2-4-21(26)23(17)29-24(32)22-16-27-25(35-22)28-18-13-19(30-5-9-33-10-6-30)15-20(14-18)31-7-11-34-12-8-31/h2-4,13-16H,5-12H2,1H3,(H,27,28)(H,29,32)
InChIKeyFISCIEKUXURIRB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5)Cl
CACTVS 3.385Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5)nc2
FormulaC25 H28 Cl N5 O3 S
Name~{N}-(2-chloranyl-6-methyl-phenyl)-2-[(3,5-dimorpholin-4-ylphenyl)amino]-1,3-thiazole-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5nkb 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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PDB5nkb Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		I619 A644 K646 E663 I690 T692 M695 E696 G698 L746 S756
Binding residue
(residue number reindexed from 1)		I15 A35 K37 E54 I81 T83 M86 E87 G89 L137 S147
Annotation score1
Binding affinityMOAD: Kd=0.759nM
PDBbind-CN: -logKd/Ki=9.12,Kd=0.76nM
Enzymatic activity
Catalytic site (original residue number in PDB) D739 A741 R743 N744 D757 D766 P780
Catalytic site (residue number reindexed from 1) D130 A132 R134 N135 D148 D157 P169
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:5nkb, PDBe:5nkb, PDBj:5nkb
PDBsum5nkb
PubMed28544567
UniProtP29317|EPHA2_HUMAN Ephrin type-A receptor 2 (Gene Name=EPHA2)

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