Structure of PDB 4hgl Chain A Binding Site BS01

Receptor Information
>4hgl 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 ID0YO
InChIInChI=1S/C21H17N5O2/c1-28-18-11-24-20(13-8-12-4-2-3-5-15(12)23-10-13)26-19(18)17-9-14-16(25-17)6-7-22-21(14)27/h2-5,8-11,25H,6-7H2,1H3,(H,22,27)
InChIKeyCIUATZJWGJGLPW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cnc(nc1c2cc3c([nH]2)CCNC3=O)c4cc5ccccc5nc4
ACDLabs 12.01O=C2c1cc(nc1CCN2)c3nc(ncc3OC)c4cc5ccccc5nc4
CACTVS 3.370COc1cnc(nc1c2[nH]c3CCNC(=O)c3c2)c4cnc5ccccc5c4
FormulaC21 H17 N5 O2
Name2-[5-methoxy-2-(quinolin-3-yl)pyrimidin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
ChEMBLCHEMBL2203552
DrugBank
ZINCZINC000095559065
PDB chain4hgl 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4hgl Structure-Based Design of Potent and Selective CK1 gamma Inhibitors.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G50 L57 K72 P100 E117 L118 L119 L169 I184 D185 P333
Binding residue
(residue number reindexed from 1)		G18 L25 K40 P68 E85 L86 L87 L137 I152 D153 P301
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.10,IC50=8nM
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:4hgl, PDBe:4hgl, PDBj:4hgl
PDBsum4hgl
PubMed24900428
UniProtQ9Y6M4|KC1G3_HUMAN Casein kinase I isoform gamma-3 (Gene Name=CSNK1G3)

[Back to BioLiP]