Structure of PDB 4g34 Chain A Binding Site BS01

Receptor Information
>4g34 Chain A (length=248) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRYLTDFEPIQCLGRGGFGVVFEAKNKVDDCNYAIKRIRLPNRELAREKV
MREVKALAKLEHPGIVRYFNAWLEKNKVYLYIQMQLCRKENLKDWMNGRC
TIEERERSVCLHIFLQIAEAVEFLHSKGLMHRDLKPSNIFFTMDDVVKVG
DFGLGTKLYMSPEQIHGNSYSHKVDIFSLGLILFELLYPFSTQMERVRTL
TDVRNLKFPPLFTQKYPCEYVMVQDMLSPSPMERPEAINIIENAVFED
Ligand information
Ligand ID924
InChIInChI=1S/C23H19N3OS/c24-23-22-18(14-28-20(22)8-10-25-23)16-6-7-19-17(13-16)9-11-26(19)21(27)12-15-4-2-1-3-5-15/h1-8,10,13-14H,9,11-12H2,(H2,24,25)
InChIKeyZDMNFWRMUCKWCS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1nccc2scc(c3ccc4N(CCc4c3)C(=O)Cc5ccccc5)c12
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(=O)N2CCc3c2ccc(c3)c4csc5c4c(ncc5)N
ACDLabs 12.01O=C(N4c3ccc(c1c2c(sc1)ccnc2N)cc3CC4)Cc5ccccc5
FormulaC23 H19 N3 O S
Name1-[5-(4-aminothieno[3,2-c]pyridin-3-yl)-2,3-dihydro-1H-indol-1-yl]-2-phenylethanone
ChEMBLCHEMBL2171133
DrugBank
ZINCZINC000095554123
PDB chain4g34 Chain A Residue 1101 [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]
PDB4g34 Discovery of 7-Methyl-5-(1-{[3-(trifluoromethyl)phenyl]acetyl}-2,3-dihydro-1H-indol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (GSK2606414), a Potent and Selective First-in-Class Inhibitor of Protein Kinase R (PKR)-like Endoplasmic Reticulum Kinase (PERK).
Resolution2.7 Å
Binding residue
(original residue number in PDB)		A619 L642 Y653 M887 C890 D954
Binding residue
(residue number reindexed from 1)		A34 L57 Y68 M84 C87 D151
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.93,IC50=11.7nM
BindingDB: IC50=>300nM
Enzymatic activity
Catalytic site (original residue number in PDB) D936 K938 N941 D954 T986
Catalytic site (residue number reindexed from 1) D133 K135 N138 D151 T156
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:4g34, PDBe:4g34, PDBj:4g34
PDBsum4g34
PubMed22827572
UniProtQ9NZJ5|E2AK3_HUMAN Eukaryotic translation initiation factor 2-alpha kinase 3 (Gene Name=EIF2AK3)

[Back to BioLiP]