Structure of PDB 4g17 Chain A Binding Site BS01

Receptor Information
>4g17 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 ID0VN
InChIInChI=1S/C18H18N4/c1-18(2,3)13-5-7-14(8-6-13)20-17-21-15-9-4-12(11-19)10-16(15)22-17/h4-10H,1-3H3,(H2,20,21,22)
InChIKeyBQPYYTDDPDJCGA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N#Cc2ccc3nc(Nc1ccc(cc1)C(C)(C)C)nc3c2
CACTVS 3.370CC(C)(C)c1ccc(Nc2[nH]c3cc(ccc3n2)C#N)cc1
OpenEye OEToolkits 1.7.6CC(C)(C)c1ccc(cc1)Nc2[nH]c3cc(ccc3n2)C#N
FormulaC18 H18 N4
Name2-[(4-tert-butylphenyl)amino]-1H-benzimidazole-6-carbonitrile
ChEMBLCHEMBL2071612
DrugBank
ZINCZINC000082740559
PDB chain4g17 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]
PDB4g17 2-Phenylamino-6-cyano-1H-benzimidazole-based isoform selective casein kinase 1 gamma (CK1g)inhibitors
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G50 A70 L116 L118 L119 G120 P121 L169 P333
Binding residue
(residue number reindexed from 1)		G18 A38 L84 L86 L87 G88 P89 L137 P301
Annotation score1
Binding affinityMOAD: ic50=0.029uM
PDBbind-CN: -logKd/Ki=7.54,IC50=0.029uM
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:4g17, PDBe:4g17, PDBj:4g17
PDBsum4g17
PubMed22877629
UniProtQ9Y6M4|KC1G3_HUMAN Casein kinase I isoform gamma-3 (Gene Name=CSNK1G3)

[Back to BioLiP]