Structure of PDB 4x7l Chain A Binding Site BS01

Receptor Information
>4x7l Chain A (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YISRYLTDFEPIQCLGRGGFGVVFEAKNKVDDCNYAIKRIRLPNRELARE
KVMREVKALAKLEHPGIVRYFNAWLEAPPKVYLYIQMQLCRKENLKDWMN
GRCTIEERERSVCLHIFLQIAEAVEFLHSKGLMHRNLKPSNIFFTMDDVV
KVGDFGLVTTKLYMSPEQIHGNSYSHKVDIFSLGLILFELLYPFSTQMER
VRTLTDVRNLKFPPLFTQKYPCEYVMVQDMLSPSPMERPEAINIIENAVF
EDLDFPGKTV
Ligand information
Ligand ID3Z4
InChIInChI=1S/C32H27N5O2S/c1-19-14-16-23(28(33)26(19)21-15-17-24-25(18-21)40-32(34-2)35-24)30(38)27-29(20-10-6-4-7-11-20)36(3)37(31(27)39)22-12-8-5-9-13-22/h4-18H,33H2,1-3H3,(H,34,35)
InChIKeyXUIZYNXJUPSUNY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNc1sc2cc(ccc2n1)c3c(C)ccc(c3N)C(=O)C4=C(N(C)N(C4=O)c5ccccc5)c6ccccc6
OpenEye OEToolkits 1.9.2Cc1ccc(c(c1c2ccc3c(c2)sc(n3)NC)N)C(=O)C4=C(N(N(C4=O)c5ccccc5)C)c6ccccc6
ACDLabs 12.01O=C3N(c1ccccc1)N(C(c2ccccc2)=C3C(=O)c6ccc(c(c4ccc5nc(sc5c4)NC)c6N)C)C
FormulaC32 H27 N5 O2 S
Name4-{2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one
ChEMBLCHEMBL3407857
DrugBank
ZINCZINC000223063093
PDB chain4x7l Chain A Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4x7l Discovery of 1H-Pyrazol-3(2H)-ones as Potent and Selective Inhibitors of Protein Kinase R-like Endoplasmic Reticulum Kinase (PERK).
Resolution1.9 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 I85 M87 C90 G153 D154 F155
Annotation score1
Binding affinityMOAD: ic50=9nM
PDBbind-CN: -logKd/Ki=8.05,IC50=9nM
BindingDB: IC50=1300nM,EC50=200nM
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 T160
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
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Biological Process
External links
PDB RCSB:4x7l, PDBe:4x7l, PDBj:4x7l
PDBsum4x7l
PubMed25587754
UniProtQ9NZJ5|E2AK3_HUMAN Eukaryotic translation initiation factor 2-alpha kinase 3 (Gene Name=EIF2AK3)

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