Structure of PDB 5nk8 Chain A Binding Site BS01

Receptor Information
>5nk8 Chain A (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTEIHPSCVTRQKVIGGEVYKGMLKTSSGKKEVPVAIKTLKAGYTEKQRV
DFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKD
GEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDF
GPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVMK
AINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRAP
DSLKTLADFDPRVSIR
Ligand information
Ligand ID90Z
InChIInChI=1S/C27H32ClN5O3S/c1-16-8-6-11-20(28)22(16)32-24(35)21-15-29-25(37-21)31-18-10-7-9-17(12-18)23(34)30-19-13-26(2,3)33(36)27(4,5)14-19/h6-12,15,19,36H,13-14H2,1-5H3,(H,29,31)(H,30,34)(H,32,35)
InChIKeyNBHNLUWASSBGER-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)NC4CC(C)(C)N(O)C(C)(C)C4)nc2
OpenEye OEToolkits 2.0.6Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)NC4CC(N(C(C4)(C)C)O)(C)C)Cl
FormulaC27 H32 Cl N5 O3 S
Name~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[(2,2,6,6-tetramethyl-1-oxidanyl-piperidin-4-yl)carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5nk8 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5nk8 Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors.
Resolution1.761 Å
Binding residue
(original residue number in PDB)		I619 A644 K646 I690 T692 M695 E696 G698 E706 L746 S756
Binding residue
(residue number reindexed from 1)		I15 A36 K38 I82 T84 M87 E88 G90 E98 L138 S148
Annotation score1
Binding affinityMOAD: Kd=0.229uM
PDBbind-CN: -logKd/Ki=6.64,Kd=229nM
Enzymatic activity
Catalytic site (original residue number in PDB) D739 A741 R743 N744 D757 P780
Catalytic site (residue number reindexed from 1) D131 A133 R135 N136 D149 P152
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:5nk8, PDBe:5nk8, PDBj:5nk8
PDBsum5nk8
PubMed28544567
UniProtP29317|EPHA2_HUMAN Ephrin type-A receptor 2 (Gene Name=EPHA2)

[Back to BioLiP]