Structure of PDB 8qel Chain B Binding Site BS01

Receptor Information
>8qel Chain B (length=267) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AHTVDKRFGMDFKEIELIGSGGFGQVFKAKHRIDGKTYVIKRVKYNNEKA
EREVKALAKLDHVNIVHYNGCWDGFDYDPETSSKTKCLFIQMEFCDKGTL
EQWIEKRRGEKLDKVLALELFEQITKGVDYIHSKKLINRDLKPSNIFLVD
TKQVKIGDFGLVTSLKNDGKRTRSKGTLRYMSPEQISSQDYGKEVDLYAL
GLILAELLHVCDTAFETSKFFTDLRDGIISDIFDKKEKTLLQKLLSKKPE
DRPNTSEILRTLTVWKK
Ligand information
Ligand IDUH3
InChIInChI=1S/C14H12N4O2/c1-7-12(17-6-16-7)5-10-9-4-8(13(15)19)2-3-11(9)18-14(10)20/h2-6H,1H3,(H2,15,19)(H,16,17)(H,18,20)
InChIKeyNQRCNELXESTXEP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1nc[nH]c1\C=C2/C(=O)Nc3ccc(cc23)C(N)=O
CACTVS 3.385Cc1nc[nH]c1C=C2C(=O)Nc3ccc(cc23)C(N)=O
OpenEye OEToolkits 2.0.7Cc1c([nH]cn1)/C=C\2/c3cc(ccc3NC2=O)C(=O)N
OpenEye OEToolkits 2.0.7Cc1c([nH]cn1)C=C2c3cc(ccc3NC2=O)C(=O)N
FormulaC14 H12 N4 O2
Name(3~{Z})-3-[(4-methyl-1~{H}-imidazol-5-yl)methylidene]-2-oxidanylidene-1~{H}-indole-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8qel Chain B Residue 4000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8qel PKR kinase domain- eIF2alpha in complex with compound
Resolution2.451 Å
Binding residue
(original residue number in PDB)		V294 K296 M366 C369 F421 G431 D432
Binding residue
(residue number reindexed from 1)		V39 K41 M92 C95 F147 G157 D158
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
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:8qel, PDBe:8qel, PDBj:8qel
PDBsum8qel
PubMed
UniProtP19525|E2AK2_HUMAN Interferon-induced, double-stranded RNA-activated protein kinase (Gene Name=EIF2AK2)

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