Structure of PDB 5nk5 Chain A Binding Site BS01

Receptor Information
>5nk5 Chain A (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTEIHPSCVTRQKVIGFGEVYKGMLKTSSGKKEVPVAIKTLKAGYTEKQR
VDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREK
DGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSD
FGLSRVLEDDPEATYTTGGKIPIRWTAPEAISYRKFTSASDVWSFGIVMW
EVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQER
ARRPKFADIVSILDKLIRAPDSLKTLADFDPVSIRLP
Ligand information
Ligand ID90K
InChIInChI=1S/C24H20ClN5O2S/c1-14-5-2-10-19(25)21(14)30-23(32)20-13-27-24(33-20)29-17-8-3-6-15(11-17)22(31)28-18-9-4-7-16(26)12-18/h2-13H,26H2,1H3,(H,27,29)(H,28,31)(H,30,32)
InChIKeyLNMMQCKJDHNCQP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)Nc4cccc(N)c4)nc2
OpenEye OEToolkits 2.0.6Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)Nc4cccc(c4)N)Cl
FormulaC24 H20 Cl N5 O2 S
Name2-[[3-[(3-aminophenyl)carbamoyl]phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5nk5 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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PDB5nk5 Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors.
Resolution1.329 Å
Binding residue
(original residue number in PDB)		I619 A644 I645 K646 I690 T692 M695 E696 G698 L746
Binding residue
(residue number reindexed from 1)		I15 A37 I38 K39 I83 T85 M88 E89 G91 L139
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D739 A741 R743 N744 D757 D766 P780
Catalytic site (residue number reindexed from 1) D132 A134 R136 N137 D150 D159 P172
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:5nk5, PDBe:5nk5, PDBj:5nk5
PDBsum5nk5
PubMed28544567
UniProtP29317|EPHA2_HUMAN Ephrin type-A receptor 2 (Gene Name=EPHA2)

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