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Structure of PDB 5njz Chain A Binding Site BS01

Receptor Information
>5njz 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]
FTTEIHPSCVTRQKVIGAGEFGEVYKGMLKTKKEVPVAIKTLKAGYTEKQ
RVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLRE
KDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVS
DFGLSIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSN
HEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDK
LIRAPDSLKTLADFDPRVSIRLP
Ligand information
Ligand ID8ZH
InChIInChI=1S/C23H24ClN5O2S/c1-14-4-2-7-18(24)20(14)29-22(31)19-13-26-23(32-19)28-17-6-3-5-15(12-17)21(30)27-16-8-10-25-11-9-16/h2-7,12-13,16,25H,8-11H2,1H3,(H,26,28)(H,27,30)(H,29,31)
InChIKeyCCCAUTZOBQTZLJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)NC4CCNCC4)Cl
CACTVS 3.385Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)NC4CCNCC4)nc2
FormulaC23 H24 Cl N5 O2 S
Name~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-(piperidin-4-ylcarbamoyl)phenyl]amino]-1,3-thiazole-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5njz 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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PDB5njz Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors.
Resolution1.768 Å
Binding residue
(original residue number in PDB)		A644 I645 K646 E663 I690 T692 Y694 M695 G698 L746
Binding residue
(residue number reindexed from 1)		A38 I39 K40 E57 I84 T86 Y88 M89 G92 L140
Annotation score1
Binding affinityMOAD: Kd=16.6nM
PDBbind-CN: -logKd/Ki=7.80,Kd=16nM
Enzymatic activity
Catalytic site (original residue number in PDB) D739 A741 R743 N744 D757 P780
Catalytic site (residue number reindexed from 1) D133 A135 R137 N138 D151 P157
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:5njz, PDBe:5njz, PDBj:5njz
PDBsum5njz
PubMed28544567
UniProtP29317|EPHA2_HUMAN Ephrin type-A receptor 2 (Gene Name=EPHA2)

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