Structure of PDB 4hgt Chain B Binding Site BS02

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 B 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)		R13 I15 I23 A36 K38 P66 M82 L84 L85 L135 I148 D149
Binding residue
(residue number reindexed from 1)		R12 I14 I16 A29 K31 P54 M70 L72 L73 L123 I136 D137
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

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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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