Structure of PDB 4hgt Chain B Binding Site BS01

Receptor Information
>4hgt Chain B (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELRVGNRYRLGRKIDIYLGTDIAAGEEVAIKLECVQLHIESKIYKMMQGG
VGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQM
ISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDARTH
QHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLP
WQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDD
KPDYSYLRQLFRNLFHRQGFSYDYVFDWNM
Ligand information
Ligand ID15G
InChIInChI=1S/C20H17F2N3O3/c1-27-19-9-24-11(10-28-12-2-3-15(21)16(22)7-12)6-13(19)18-8-14-17(25-18)4-5-23-20(14)26/h2-3,6-9,25H,4-5,10H2,1H3,(H,23,26)
InChIKeyGMIKNOQZLHKCFH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cnc(cc1c2cc3c([nH]2)CCNC3=O)COc4ccc(c(c4)F)F
CACTVS 3.370COc1cnc(COc2ccc(F)c(F)c2)cc1c3[nH]c4CCNC(=O)c4c3
ACDLabs 12.01Fc4ccc(OCc3ncc(OC)c(c2cc1C(=O)NCCc1n2)c3)cc4F
FormulaC20 H17 F2 N3 O3
Name2-{2-[(3,4-difluorophenoxy)methyl]-5-methoxypyridin-4-yl}-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
ChEMBLCHEMBL2203563
DrugBank
ZINCZINC000095558235
PDB chain4hgt Chain A Residue 301 [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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PDB4hgt Structure-Based Design of Potent and Selective CK1 gamma Inhibitors.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		E2 R10
Binding residue
(residue number reindexed from 1)		E1 R9
Annotation score1
Binding affinityBindingDB: IC50=40nM
Enzymatic activity
Catalytic site (original residue number in PDB) D128 K130
Catalytic site (residue number reindexed from 1) D116 K118
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
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Biological Process
External links
PDB RCSB:4hgt, PDBe:4hgt, PDBj:4hgt
PDBsum4hgt
PubMed24900428
UniProtP48730|KC1D_HUMAN Casein kinase I isoform delta (Gene Name=CSNK1D)

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