Structure of PDB 7qwk Chain A Binding Site BS01

Receptor Information
>7qwk Chain A (length=245) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FSRYFIEFEELQLLGKGAFGAVIKVQNKLDGCCYAVKRIPINPASRQFRR
IKGEVTLLSRLHHENIVRYYNAWIERHVHYLYIQMEYCEKSTLRDTIDQG
LYRDTVRLWRLFREILDGLAYIHEKGMIHRNLKPVNIFLDSDDHVKIGDF
GLGTALYVSPEVQGSTYNQKVDLFSLGIIFFEMSYHPMVTASERIFVLNQ
LRDPTSPKFPEDFDDGEHAKQKSVISWLLNHDPAKRPTATELLKS
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)		L596 A617 M802 Y804 C805 S808 D812 F855 D866
Binding residue
(residue number reindexed from 1)		L14 A35 M85 Y87 C88 S91 D95 F138 D149
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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