Structure of PDB 6n3l Chain A Binding Site BS01

Receptor Information
>6n3l Chain A (length=231) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRYFIEFEELQLLGKGAFGAVIKVQNKLDGCCYAVKRIPINPASRQFRRI
KGEVTLLSRLHHENIVRYYNAWIENVHYLYIQMEYCEASTLRDTIDQGLY
RDTVRLWRLFREILDGLAYIHEKGMIHRNLKPVNIFLDSDDHVKIGDFAA
LYVSPEYNQKVDLFSLGIIFFEMSYHPMVTASERIFVLNQLRDPFPEDFH
AKQKSVISWLLNHDPAKRPTATELLKSELLP
Ligand information
Ligand IDKAV
InChIInChI=1S/C23H19F3N6O2/c1-32-18-9-8-16(34-20-11-19(27-12-28-20)31-21(33)13-2-3-13)10-17(18)30-22(32)29-15-6-4-14(5-7-15)23(24,25)26/h4-13H,2-3H2,1H3,(H,29,30)(H,27,28,31,33)
InChIKeyYGSUBARKRPZWKJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1c(Nc2ccc(cc2)C(F)(F)F)nc3cc(Oc4cc(NC(=O)C5CC5)ncn4)ccc13
OpenEye OEToolkits 2.0.6Cn1c2ccc(cc2nc1Nc3ccc(cc3)C(F)(F)F)Oc4cc(ncn4)NC(=O)C5CC5
ACDLabs 12.01c1(ccc(cc1)C(F)(F)F)Nc5n(C)c4c(cc(Oc3cc(NC(C2CC2)=O)ncn3)cc4)n5
FormulaC23 H19 F3 N6 O2
NameN-{6-[(1-methyl-2-{[4-(trifluoromethyl)phenyl]amino}-1H-benzimidazol-5-yl)oxy]pyrimidin-4-yl}cyclopropanecarboxamide
ChEMBL
DrugBank
ZINC
PDB chain6n3l Chain A Residue 2501 [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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PDB6n3l Identification of Novel, Potent, and Orally Available GCN2 Inhibitors with Type I Half Binding Mode.
Resolution2.61 Å
Binding residue
(original residue number in PDB)		L596 A617 E636 L640 M802 E803 Y804 C805 F855 I864 G865 D866 F867
Binding residue
(residue number reindexed from 1)		L13 A34 E53 L57 M83 E84 Y85 C86 F136 I145 G146 D147 F148
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.57,IC50=27nM
Enzymatic activity
Catalytic site (original residue number in PDB) N848 K850 N853 D866 A904
Catalytic site (residue number reindexed from 1) N129 K131 N134 D147 A149
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:6n3l, PDBe:6n3l, PDBj:6n3l
PDBsum6n3l
PubMed31620240
UniProtQ9P2K8|E2AK4_HUMAN eIF-2-alpha kinase GCN2 (Gene Name=EIF2AK4)

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