Structure of PDB 5mqv Chain A Binding Site BS01

Receptor Information
>5mqv Chain A (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLHIESKIYK
MMQGGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLL
LADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYR
DARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFN
LGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRS
LRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNML
Ligand information
Ligand IDD5Q
InChIInChI=1S/C29H26FN5O3S/c1-35-16-19(22-15-21(37-2)9-10-24(22)38-3)13-23(35)28(36)32-25-14-18(11-12-31-25)27-26(33-29(34-27)39-4)17-5-7-20(30)8-6-17/h5-16H,1-4H3,(H,33,34)(H,31,32,36)
InChIKeySQTWIUXTIUIKOJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(OC)c(c1)c2cn(C)c(c2)C(=O)Nc3cc(ccn3)c4[nH]c(SC)nc4c5ccc(F)cc5
OpenEye OEToolkits 2.0.6Cn1cc(cc1C(=O)Nc2cc(ccn2)c3c(nc([nH]3)SC)c4ccc(cc4)F)c5cc(ccc5OC)OC
FormulaC29 H26 F N5 O3 S
Name4-(2,5-Dimethoxyphenyl)-N-(4-(5-(4-fluorphenyl)-2-(methylthio)-1H-imidazol-4-yl)-pyridin-2-yl)-1-methyl-1H-pyrrole-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5mqv Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5mqv Optimized 4,5-Diarylimidazoles as Potent/Selective Inhibitors of Protein Kinase CK1 delta and Their Structural Relation to p38 alpha MAPK.
Resolution2.154 Å
Binding residue
(original residue number in PDB)		I15 I23 A36 M80 M82 L85 P87 L135 L138 I148
Binding residue
(residue number reindexed from 1)		I8 I16 A29 M73 M75 L78 P80 L128 L131 I141
Annotation score1
Binding affinityMOAD: ic50=8nM
PDBbind-CN: -logKd/Ki=8.10,IC50=8nM
Enzymatic activity
Catalytic site (original residue number in PDB) D128 K130
Catalytic site (residue number reindexed from 1) D121 K123
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
2.7.11.26: [tau 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:5mqv, PDBe:5mqv, PDBj:5mqv
PDBsum5mqv
PubMed28338621
UniProtP48730|KC1D_HUMAN Casein kinase I isoform delta (Gene Name=CSNK1D)

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