Structure of PDB 3f88 Chain A Binding Site BS01

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 ID3HT
InChIInChI=1S/C16H12N4O2S/c1-21-12-5-3-11(4-6-12)20-9-17-13-7-2-10(8-14(13)20)15-18-19-16(23)22-15/h2-9H,1H3,(H,19,23)
InChIKeyQBVJMUOTMRYUKR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1ccc(cc1)n2cnc3c2cc(cc3)C4=NNC(=S)O4
ACDLabs 10.04S=C1OC(=NN1)c4cc2c(ncn2c3ccc(OC)cc3)cc4
CACTVS 3.341COc1ccc(cc1)n2cnc3ccc(cc23)C4=NNC(=S)O4
FormulaC16 H12 N4 O2 S
Name5-[1-(4-methoxyphenyl)-1H-benzimidazol-6-yl]-1,3,4-oxadiazole-2(3H)-thione
ChEMBLCHEMBL1230134
DrugBankDB07058
ZINCZINC000053683805
PDB chain3f88 Chain A Residue 999 [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)		I62 F67 V70 A83 K85 Y134 V135 L188 C199 D200
Binding residue
(residue number reindexed from 1)		I28 F33 V36 A49 K51 Y94 V95 L148 C159 D160
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.64,IC50=2.3nM
BindingDB: IC50=2.3nM
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

View graph for
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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