Structure of PDB 5nk6 Chain A Binding Site BS01

Receptor Information
>5nk6 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]
TTEIHPSCVTRQKVIGAGEFGEVYKGMLKKEVPVAIKTLKAGYTEKQRVD
FLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDG
EFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFG
LSRVLEDDPEATYGGKIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMT
YGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRP
KFADIVSILDKLIRAPDSLKTLADFDPRVSIRLP
Ligand information
Ligand ID90W
InChIInChI=1S/C24H25ClN4O3S/c1-14-4-2-7-19(25)21(14)29-23(32)20-13-26-24(33-20)28-17-6-3-5-15(12-17)22(31)27-16-8-10-18(30)11-9-16/h2-7,12-13,16,18,30H,8-11H2,1H3,(H,26,28)(H,27,31)(H,29,32)/t16-,18-
InChIKeyVWWJBXPDCCAIJW-SAABIXHNSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N[C@H]4CC[C@H](O)CC4)nc2
CACTVS 3.385Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N[CH]4CC[CH](O)CC4)nc2
OpenEye OEToolkits 2.0.6Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)NC4CCC(CC4)O)Cl
FormulaC24 H25 Cl N4 O3 S
Name~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[(4-oxidanylcyclohexyl)carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5nk6 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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PDB5nk6 Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors.
Resolution1.267 Å
Binding residue
(original residue number in PDB)		A644 K646 E663 I690 T692 Y694 M695 G698 L746
Binding residue
(residue number reindexed from 1)		A35 K37 E54 I81 T83 Y85 M86 G89 L137
Annotation score1
Binding affinityMOAD: Kd=0.158uM
PDBbind-CN: -logKd/Ki=6.80,Kd=158nM
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 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
View graph for
Biological Process
External links
PDB RCSB:5nk6, PDBe:5nk6, PDBj:5nk6
PDBsum5nk6
PubMed28544567
UniProtP29317|EPHA2_HUMAN Ephrin type-A receptor 2 (Gene Name=EPHA2)

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