Structure of PDB 4x7h Chain A Binding Site BS01

Receptor Information
>4x7h Chain A (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YISRYLTDFEPIQCLGRGGFGVVFEAKNKVDDCNYAIKRIRLPNRELARE
KVMREVKALAKLEHPGIVRYFNAWLEAPPKVYLYIQMQLCRKENLKDWMN
GRCTIEERERSVCLHIFLQIAEAVEFLHSKGLMHRNLKPSNIFFTMDDVV
KVGDFGTKLYMSPEQIHGNSYSHKVDIFSLGLILFELLYPFSTQMERVRT
LTDVRNLKFPPLFTQKYPCEYVMVQDMLSPSPMERPEAINIIENAVFEDL
DFPGKT
Ligand information
Ligand ID3Z2
InChIInChI=1S/C32H26N6O5/c1-37-30(20-11-14-33-15-12-20)29(32(40)38(37)21-7-5-4-6-8-21)31(39)36-28-10-9-22(19-35-28)43-25-13-16-34-24-18-27(42-3)26(41-2)17-23(24)25/h4-19H,1-3H3,(H,35,36,39)
InChIKeyJZUVVTPSJAHDMJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc2nccc(Oc3ccc(NC(=O)C4=C(N(C)N(C4=O)c5ccccc5)c6ccncc6)nc3)c2cc1OC
ACDLabs 12.01O=C2C(=C(N(N2c1ccccc1)C)c3ccncc3)C(=O)Nc6ncc(Oc4c5cc(OC)c(OC)cc5ncc4)cc6
OpenEye OEToolkits 1.9.2CN1C(=C(C(=O)N1c2ccccc2)C(=O)Nc3ccc(cn3)Oc4ccnc5c4cc(c(c5)OC)OC)c6ccncc6
FormulaC32 H26 N6 O5
NameN-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-1-methyl-3-oxo-2-phenyl-5-(pyridin-4-yl)-2,3-dihydro-1H-pyrazole-4-carboxamide
ChEMBLCHEMBL3407864
DrugBank
ZINCZINC000113299168
PDB chain4x7h 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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PDB4x7h Discovery of 1H-Pyrazol-3(2H)-ones as Potent and Selective Inhibitors of Protein Kinase R-like Endoplasmic Reticulum Kinase (PERK).
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L599 A620 K622 E639 I886 M888 C891 K893 H935 F944 G954 D955
Binding residue
(residue number reindexed from 1)		L15 A36 K38 E55 I85 M87 C90 K92 H134 F143 G153 D154
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.38,IC50=42nM
BindingDB: IC50=42nM
Enzymatic activity
Catalytic site (original residue number in PDB) N937 K939 N942 D955 T987
Catalytic site (residue number reindexed from 1) N136 K138 N141 D154 T157
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:4x7h, PDBe:4x7h, PDBj:4x7h
PDBsum4x7h
PubMed25587754
UniProtQ9NZJ5|E2AK3_HUMAN Eukaryotic translation initiation factor 2-alpha kinase 3 (Gene Name=EIF2AK3)

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