Structure of PDB 3f88 Chain A Binding Site BS02

Receptor Information
>3f88 Chain A (length=341) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAI
KKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSVYLNLVLDYVPETVY
RVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLD
PDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDV
WSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNEFK
FPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDE
LRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHAR
Ligand information
Ligand ID2HT
InChIInChI=1S/C8H7N/c1-7-3-2-4-8(5-7)6-9/h2-5H,1H3
InChIKeyBOHCMQZJWOGWTA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04N#Cc1cccc(c1)C
CACTVS 3.341
OpenEye OEToolkits 1.5.0		Cc1cccc(c1)C#N
FormulaC8 H7 N
Name3-methylbenzonitrile
ChEMBLCHEMBL1229944
DrugBank
ZINCZINC000001674308
PDB chain3f88 Chain A Residue 998 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3f88 Design, synthesis and structure-activity relationships of 1,3,4-oxadiazole derivatives as novel inhibitors of glycogen synthase kinase-3beta.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		G63 F67 V70 Q185 N186 D200
Binding residue
(residue number reindexed from 1)		G29 F33 V36 Q145 N146 D160
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D181 K183 N186 D200 S219
Catalytic site (residue number reindexed from 1) D141 K143 N146 D160 S179
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:3f88, PDBe:3f88, PDBj:3f88
PDBsum3f88
PubMed19200745
UniProtP49841|GSK3B_HUMAN Glycogen synthase kinase-3 beta (Gene Name=GSK3B)

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