Structure of PDB 4x7j Chain A Binding Site BS01

Receptor Information
>4x7j Chain A (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YISRYLTDFEPIQCLGRGGFGVVFEAKNKVDDCNYAIKRIRLPNRELARE
KVMREVKALAKLEHPGIVRYFNAWLEAPPKVYLYIQMQLCRKENLKDWMN
GRCTIEERERSVCLHIFLQIAEAVEFLHSKGLMHRNLKPSNIFFTMDDVV
KVGDFGLVKLYMSPEQIHGNSYSHKVDIFSLGLILFELLYPFSTQMERVR
TLTDVRNLKFPPLFTQKYPCEYVMVQDMLSPSPMERPEAINIIENAVFED
LDFPGKT
Ligand information
Ligand ID3Z1
InChIInChI=1S/C25H22F3N5O2/c1-13-4-7-17(23(34)32-16-6-9-20(35-3)18(11-16)25(26,27)28)22(29)21(13)14-5-8-19-15(10-14)12-31-24(30-2)33-19/h4-12H,29H2,1-3H3,(H,32,34)(H,30,31,33)
InChIKeyNYVUSSXLPQHLMH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1ccc(c(c1c2ccc3c(c2)cnc(n3)NC)N)C(=O)Nc4ccc(c(c4)C(F)(F)F)OC
CACTVS 3.385CNc1ncc2cc(ccc2n1)c3c(C)ccc(c3N)C(=O)Nc4ccc(OC)c(c4)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1cc(ccc1OC)NC(=O)c4ccc(c(c3cc2c(nc(nc2)NC)cc3)c4N)C
FormulaC25 H22 F3 N5 O2
Name2-amino-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
ChEMBLCHEMBL3407847
DrugBank
ZINCZINC000223062923
PDB chain4x7j Chain A Residue 1101 [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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PDB4x7j Discovery of 1H-Pyrazol-3(2H)-ones as Potent and Selective Inhibitors of Protein Kinase R-like Endoplasmic Reticulum Kinase (PERK).
Resolution2.3 Å
Binding residue
(original residue number in PDB)		A620 K622 L643 M888 C891 G954 D955 F956
Binding residue
(residue number reindexed from 1)		A36 K38 L59 M87 C90 G153 D154 F155
Annotation score1
Binding affinityMOAD: ic50=41nM
PDBbind-CN: -logKd/Ki=7.39,IC50=41nM
BindingDB: IC50=1200nM,EC50=310nM
Enzymatic activity
Catalytic site (original residue number in PDB) N937 K939 N942 D955
Catalytic site (residue number reindexed from 1) N136 K138 N141 D154
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:4x7j, PDBe:4x7j, PDBj:4x7j
PDBsum4x7j
PubMed25587754
UniProtQ9NZJ5|E2AK3_HUMAN Eukaryotic translation initiation factor 2-alpha kinase 3 (Gene Name=EIF2AK3)

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