Structure of PDB 7qwk Chain F Binding Site BS01

Receptor Information
>7qwk Chain F (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRYFIEFEELQLLGKGAFGAVIKVQNKLDGCCYAVKRIPINPASRQFRRI
KGEVTLLSRLHHENIVRYYNAWIERHVHYLYIQMEYCEKSTLRDTIDQGL
YRDTVRLWRLFREILDGLAYIHEKGMIHRNLKPVNIFLDSDDHVKIGDFG
LATDHLTGMVGTALYVSPEVQNQKVDLFSLGIIFFEMSYHPMVTASERIF
VLNQLRDPPKFPEDFDDGEHAKQKSVISWLLNHDPAKRPTATELLKSELL
PPPQ
Ligand information
Ligand IDG41
InChIInChI=1S/C27H28N6O/c1-18(31-26(34)25-4-2-3-13-29-25)19-5-8-23(9-6-19)32-27-30-17-22-16-21(7-10-24(22)33-27)20-11-14-28-15-12-20/h5-12,14-18,25,29H,2-4,13H2,1H3,(H,31,34)(H,30,32,33)/t18-,25-/m0/s1
InChIKeyOQQHJQAFUOXHSI-BVZFJXPGSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](NC(=O)[CH]1CCCCN1)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2
CACTVS 3.385C[C@H](NC(=O)[C@@H]1CCCCN1)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2
OpenEye OEToolkits 2.0.7CC(c1ccc(cc1)Nc2ncc3cc(ccc3n2)c4ccncc4)NC(=O)C5CCCCN5
OpenEye OEToolkits 2.0.7C[C@@H](c1ccc(cc1)Nc2ncc3cc(ccc3n2)c4ccncc4)NC(=O)[C@@H]5CCCCN5
FormulaC27 H28 N6 O
Name(2~{S})-~{N}-[(1~{S})-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7qwk 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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PDB7qwk The structure of human GCN2 reveals a parallel, back-to-back kinase dimer with a plastic DFG activation loop motif.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		E591 L593
Binding residue
(residue number reindexed from 1)		E8 L10
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:7qwk, PDBe:7qwk, PDBj:7qwk
PDBsum7qwk
PubMed31868900
UniProtQ9P2K8|E2AK4_HUMAN eIF-2-alpha kinase GCN2 (Gene Name=EIF2AK4)

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