Structure of PDB 4x7n Chain A Binding Site BS01

Receptor Information
>4x7n Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YISRYLTDFEPIQCLGRGGFGVVFEAKNKVDDCNYAIKRIRLPNRELARE
KVMREVKALAKLEHPGIVRYFNAWLEAPKVYLYIQMQLCRKENLKDWMNG
RCTIEERERSVCLHIFLQIAEAVEFLHSKGLMHRNLKPSNIFFTMDDVVK
VGDFGLVTTKLYMSPEQIHGNSYSHKVDIFSLGLILFELLYPFSTQMERV
RTLTDVRNLKFPPLFTQKYPCEYVMVQDMLSPSPMERPEAINIIENAVFE
DLDFPGKTV
Ligand information
Ligand ID3Z5
InChIInChI=1S/C34H28N4O2/c1-21-14-18-27(31(35)29(21)25-17-19-28-24(20-25)16-15-22(2)36-28)33(39)30-32(23-10-6-4-7-11-23)37(3)38(34(30)40)26-12-8-5-9-13-26/h4-20H,35H2,1-3H3
InChIKeyYPPSMYLMSKHYAY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1N(c2ccccc2)C(=O)C(=C1c3ccccc3)C(=O)c4ccc(C)c(c5ccc6nc(C)ccc6c5)c4N
ACDLabs 12.01O=C2C(=C(N(N2c1ccccc1)C)c3ccccc3)C(=O)c6ccc(c(c5cc4ccc(nc4cc5)C)c6N)C
OpenEye OEToolkits 1.9.2Cc1ccc(c(c1c2ccc3c(c2)ccc(n3)C)N)C(=O)C4=C(N(N(C4=O)c5ccccc5)C)c6ccccc6
FormulaC34 H28 N4 O2
Name4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one
ChEMBLCHEMBL3407862
DrugBank
ZINCZINC000223063193
PDB chain4x7n 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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PDB4x7n Discovery of 1H-Pyrazol-3(2H)-ones as Potent and Selective Inhibitors of Protein Kinase R-like Endoplasmic Reticulum Kinase (PERK).
Resolution2.35 Å
Binding residue
(original residue number in PDB)		A620 K622 E639 L643 V652 I886 M888 C891 G954 D955 F956
Binding residue
(residue number reindexed from 1)		A36 K38 E55 L59 V68 I84 M86 C89 G152 D153 F154
Annotation score1
Binding affinityMOAD: ic50=6nM
PDBbind-CN: -logKd/Ki=8.22,IC50=6nM
BindingDB: IC50=>50000nM,EC50=400nM
Enzymatic activity
Catalytic site (original residue number in PDB) N937 K939 N942 D955 T987
Catalytic site (residue number reindexed from 1) N135 K137 N140 D153 T159
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:4x7n, PDBe:4x7n, PDBj:4x7n
PDBsum4x7n
PubMed25587754
UniProtQ9NZJ5|E2AK3_HUMAN Eukaryotic translation initiation factor 2-alpha kinase 3 (Gene Name=EIF2AK3)

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