Structure of PDB 3f7z Chain A Binding Site BS01

Receptor Information
>3f7z Chain A (length=340) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVA
IKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEEVYLNLVLDYVP
ETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQN
LLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTS
SIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNP
NQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDEL
RDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHAR
Ligand information
Ligand ID34O
InChIInChI=1S/C17H13FN2O4S/c1-21-13-4-2-10(6-12(13)18)8-25-17-20-19-16(24-17)11-3-5-14-15(7-11)23-9-22-14/h2-7H,8-9H2,1H3
InChIKeyTUTZKAQTSPMEBI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1ccc(CSc2oc(nn2)c3ccc4OCOc4c3)cc1F
ACDLabs 10.04Fc1c(OC)ccc(c1)CSc2nnc(o2)c3ccc4OCOc4c3
OpenEye OEToolkits 1.5.0COc1ccc(cc1F)CSc2nnc(o2)c3ccc4c(c3)OCO4
FormulaC17 H13 F N2 O4 S
Name2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxybenzyl)sulfanyl]-1,3,4-oxadiazole
ChEMBLCHEMBL456218
DrugBankDB07014
ZINCZINC000002618029
PDB chain3f7z Chain A Residue 3000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3f7z Design, synthesis and structure-activity relationships of 1,3,4-oxadiazole derivatives as novel inhibitors of glycogen synthase kinase-3beta.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F67 A83 K85 D133 Y134 V135 L188 C199 D200
Binding residue
(residue number reindexed from 1)		F34 A50 K52 D97 Y98 V99 L152 C163 D164
Annotation score1
Binding affinityMOAD: ic50=65nM
PDBbind-CN: -logKd/Ki=7.19,IC50=65nM
BindingDB: IC50=65nM
Enzymatic activity
Catalytic site (original residue number in PDB) D181 K183 N186 D200 S219
Catalytic site (residue number reindexed from 1) D145 K147 N150 D164 S183
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:3f7z, PDBe:3f7z, PDBj:3f7z
PDBsum3f7z
PubMed19200745
UniProtP49841|GSK3B_HUMAN Glycogen synthase kinase-3 beta (Gene Name=GSK3B)

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