Structure of PDB 7qq6 Chain A Binding Site BS01

Receptor Information
>7qq6 Chain A (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRYFIEFEELQLLGKGAFGAVIKVQNKLDGCCYAVKRIPINPASRQFRRI
KGEVTLLSRLHHENIVRYYNAWIERHERPVHYLYIQMEYCEKSTLRDTID
QGLYRDTVRLWRLFREILDGLAYIHEKGMIHRNLKPVNIFLDSDDHVKIG
DFGLIKSDPSGHLTGMVGTALYVSPEVQGSTKSAYNQKVDLFSLGIIFFE
MSYHPMVTASERIFVLNQLRDPTSPKFPEDFDDGEHAKQKSVISWLLNHD
PAKRPTATELLKSELLPPP
Ligand information
Ligand ID38O
InChIInChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29)
InChIKeyPIQCTGMSNWUMAF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN1CCN(CC1)c2ccc3c(c2)nc([nH]3)C4=C(c5c(cccc5F)NC4=O)N
CACTVS 3.385CN1CCN(CC1)c2ccc3[nH]c(nc3c2)C4=C(N)c5c(F)cccc5NC4=O
ACDLabs 12.01Fc1cccc2c1C(N)=C(C(=O)N2)c4nc5cc(N3CCN(C)CC3)ccc5n4
FormulaC21 H21 F N6 O
Name4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2(1H)-one;
Dovitinib
ChEMBLCHEMBL522892
DrugBankDB05928
ZINCZINC000003816310
PDB chain7qq6 Chain A Residue 1701 [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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PDB7qq6 The structure of human GCN2 reveals a parallel, back-to-back kinase dimer with a plastic DFG activation loop motif.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		V604 A617 M802 E803 Y804 C805 T809 D812 F855
Binding residue
(residue number reindexed from 1)		V21 A34 M87 E88 Y89 C90 T94 D97 F140
Annotation score1
Enzymatic activity
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:7qq6, PDBe:7qq6, PDBj:7qq6
PDBsum7qq6
PubMed31868900
UniProtQ9P2K8|E2AK4_HUMAN eIF-2-alpha kinase GCN2 (Gene Name=EIF2AK4)

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