Structure of PDB 4hgs Chain A Binding Site BS01

Receptor Information
>4hgs Chain A (length=302) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSGVLMVGPNFRVGKKIGCGNFGELRLGKNLYTNEYVAIKLEPMKSRAPQ
LHLEYRFYKQLGSGDGIPQVYYFGPCGKYNAMVLELLGPSLEDLFDLCDR
TFSLKTVLMIAIQLISRMEYVHSKNLIYRDVKPENFLIGRPGNKTQQVIH
IIDFGLAKEYIDPETKKHIPYREHKSLTGTARYMSINTHLGKEQSRRDDL
EALGHMFMYFLRGSLPWQGLKADTLKERYQKIGDTKRATPIEVLCENFPE
MATYLRYVRRLDFFEKPDYDYLRKLFTDLFDRKGYMFDYEYDWIGKQLPT
PV
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 chain4hgs Chain A Residue 401 [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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PDB4hgs Crystal structure of ck1gs with compound 13
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L57 A70 K72 P100 L116 L119 G120 P121 L169 I184 D185 P331 T332 P333
Binding residue
(residue number reindexed from 1)		L25 A38 K40 P68 L84 L87 G88 P89 L137 I152 D153 P299 T300 P301
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.30,IC50=5nM
Enzymatic activity
Catalytic site (original residue number in PDB) D162 K164 T212
Catalytic site (residue number reindexed from 1) D130 K132 T180
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine 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:4hgs, PDBe:4hgs, PDBj:4hgs
PDBsum4hgs
PubMed
UniProtQ9Y6M4|KC1G3_HUMAN Casein kinase I isoform gamma-3 (Gene Name=CSNK1G3)

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