Structure of PDB 6n3n Chain A Binding Site BS01

Receptor Information
>6n3n Chain A (length=242) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRYFIEFEELQLLGKGAFGAVIKVQNKLDGCCYAVKRIPINPASFRRIKG
EVTLLSRLHHENIVRYYNAWIENVHYLYIQMEYCEASTLRDTIDQGLYRD
TVRLWRLFREILDGLAYIHEKGMIHRNLKPVNIFLDSDDHVKIGDFGLAT
DHLAFEALYVSPEYNQKVDLFSLGIIFFEMSYHPMVTASERIFVLNQLRD
PTSPKFPEDHAKQKSVISWLLNHDPAKRPTATELLKSELLPP
Ligand information
Ligand IDKA4
InChIInChI=1S/C19H12Cl2F2N4O3S/c20-12-5-11(9-28)17(21)16(6-12)31(29,30)27-15-4-3-14(22)13(18(15)23)2-1-10-7-25-19(24)26-8-10/h3-8,27-28H,9H2,(H2,24,25,26)
InChIKeyVJXAWOQPYMAEFQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c(c(c1NS(=O)(=O)c2cc(cc(c2Cl)CO)Cl)F)C#Cc3cnc(nc3)N)F
CACTVS 3.385Nc1ncc(cn1)C#Cc2c(F)ccc(N[S](=O)(=O)c3cc(Cl)cc(CO)c3Cl)c2F
ACDLabs 12.01Nc1ncc(cn1)C#Cc2c(ccc(c2F)NS(c3c(Cl)c(cc(c3)Cl)CO)(=O)=O)F
FormulaC19 H12 Cl2 F2 N4 O3 S
NameN-{3-[(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl}-2,5-dichloro-3-(hydroxymethyl)benzene-1-sulfonamide
ChEMBL
DrugBank
ZINC
PDB chain6n3n Chain A Residue 2500 [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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PDB6n3n Identification of Novel, Potent, and Orally Available GCN2 Inhibitors with Type I Half Binding Mode.
Resolution3.01 Å
Binding residue
(original residue number in PDB)		L596 A617 K619 L640 Y651 I800 M802 Y804 C805 F855 D866 F867
Binding residue
(residue number reindexed from 1)		L13 A34 K36 L55 Y66 I79 M81 Y83 C84 F134 D145 F146
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.74,IC50=1.8nM
Enzymatic activity
Catalytic site (original residue number in PDB) N848 K850 N853 D866 E904
Catalytic site (residue number reindexed from 1) N127 K129 N132 D145 E156
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:6n3n, PDBe:6n3n, PDBj:6n3n
PDBsum6n3n
PubMed31620240
UniProtQ9P2K8|E2AK4_HUMAN eIF-2-alpha kinase GCN2 (Gene Name=EIF2AK4)

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