Structure of PDB 5nk1 Chain A Binding Site BS01

Receptor Information
>5nk1 Chain A (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FTTEIHPSCVTRQKVIGAGEFGEVYKGMLKKEVPVAIKTLKAGYTEKQRV
DFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKD
GEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDF
GLSRVLEDDPEATYGKIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMT
YGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRP
KFADIVSILDKLIRAPDSLKTLADFDPRVSIRLP
Ligand information
Ligand ID90N
InChIInChI=1S/C22H19ClN8O2S/c1-11-5-3-8-15(23)17(11)29-19(33)16-10-25-22(34-16)28-14-7-4-6-13(9-14)18(32)30-21-27-12(2)26-20(24)31-21/h3-10H,1-2H3,(H,25,28)(H,29,33)(H3,24,26,27,30,31,32)
InChIKeyBVMIJKUOTIIKFU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1nc(N)nc(NC(=O)c2cccc(Nc3sc(cn3)C(=O)Nc4c(C)cccc4Cl)c2)n1
OpenEye OEToolkits 2.0.6Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)Nc4nc(nc(n4)N)C)Cl
FormulaC22 H19 Cl N8 O2 S
Name2-[[3-[(4-azanyl-6-methyl-1,3,5-triazin-2-yl)carbamoyl]phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5nk1 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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PDB5nk1 Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors.
Resolution1.548 Å
Binding residue
(original residue number in PDB)		K617 I619 A644 I645 K646 E663 I690 T692 Y694 M695 G698 L746
Binding residue
(residue number reindexed from 1)		K14 I16 A36 I37 K38 E55 I82 T84 Y86 M87 G90 L138
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) D131 A133 R135 N136 D149 D158 P168
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
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Biological Process
External links
PDB RCSB:5nk1, PDBe:5nk1, PDBj:5nk1
PDBsum5nk1
PubMed28544567
UniProtP29317|EPHA2_HUMAN Ephrin type-A receptor 2 (Gene Name=EPHA2)

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