Structure of PDB 5nk0 Chain A Binding Site BS01

Receptor Information
>5nk0 Chain A (length=273) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKFTTEIHPSCVTRQKVIGAGEFGEVYKGMLKTSSGKKEVPVAIKTLKAG
YTEKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALD
KFLREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNL
VCKVSDFGLPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWE
LSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSI
LDKLIRAPDSLKTLADFDPVSIR
Ligand information
Ligand ID91E
InChIInChI=1S/C23H26ClN5O2S/c1-14-6-4-9-17(24)19(14)29-21(31)18-11-26-22(32-18)28-16-8-5-7-15(10-16)20(30)27-13-23(2,3)12-25/h4-11H,12-13,25H2,1-3H3,(H,26,28)(H,27,30)(H,29,31)
InChIKeyDVESFPFOHKUMHP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)NCC(C)(C)CN)Cl
CACTVS 3.385Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)NCC(C)(C)CN)nc2
FormulaC23 H26 Cl N5 O2 S
Name2-[[3-[(3-azanyl-2,2-dimethyl-propyl)carbamoyl]phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5nk0 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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PDB5nk0 Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors.
Resolution1.597 Å
Binding residue
(original residue number in PDB)		A644 I645 K646 I676 I690 T692 Y694 M695 G698 L746 S756
Binding residue
(residue number reindexed from 1)		A43 I44 K45 I75 I89 T91 Y93 M94 G97 L145 S155
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D739 A741 R743 N744 D757 P780
Catalytic site (residue number reindexed from 1) D138 A140 R142 N143 D156 P160
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:5nk0, PDBe:5nk0, PDBj:5nk0
PDBsum5nk0
PubMed28544567
UniProtP29317|EPHA2_HUMAN Ephrin type-A receptor 2 (Gene Name=EPHA2)

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