Structure of PDB 3gb2 Chain A Binding Site BS01

Receptor Information
>3gb2 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
KKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSEVYLNLVLDYVPETV
YRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLL
DPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSID
VWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPEFK
FPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDE
LRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHAR
Ligand information
Ligand IDG3B
InChIInChI=1S/C18H14N2O3S/c1-11-19-20-18(23-11)13-5-8-17-15(9-13)16(10-22-17)12-3-6-14(7-4-12)24(2)21/h3-10H,1-2H3/t24-/m0/s1
InChIKeyRCKYSTKYIVULEK-DEOSSOPVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1nnc(o1)c2ccc3c(c2)c(co3)c4ccc(cc4)[S@@](=O)C
CACTVS 3.341Cc1oc(nn1)c2ccc3occ(c4ccc(cc4)[S](C)=O)c3c2
OpenEye OEToolkits 1.5.0Cc1nnc(o1)c2ccc3c(c2)c(co3)c4ccc(cc4)S(=O)C
CACTVS 3.341Cc1oc(nn1)c2ccc3occ(c4ccc(cc4)[S@](C)=O)c3c2
ACDLabs 10.04O=S(c4ccc(c1c2cc(ccc2oc1)c3nnc(o3)C)cc4)C
FormulaC18 H14 N2 O3 S
Name2-methyl-5-(3-{4-[(S)-methylsulfinyl]phenyl}-1-benzofuran-5-yl)-1,3,4-oxadiazole
ChEMBLCHEMBL1232916
DrugBank
ZINCZINC000083434058
PDB chain3gb2 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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PDB3gb2 2-{3-[4-(Alkylsulfinyl)phenyl]-1-benzofuran-5-yl}-5-methyl-1,3,4-oxadiazole derivatives as novel inhibitors of glycogen synthase kinase-3beta with good brain permeability.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		I62 F67 A83 K85 D133 Y134 V135 R141 L188 D200
Binding residue
(residue number reindexed from 1)		I28 F33 A49 K51 D94 Y95 V96 R102 L149 D161
Annotation score1
Binding affinityMOAD: ic50=34nM
PDBbind-CN: -logKd/Ki=7.47,IC50=34nM
Enzymatic activity
Catalytic site (original residue number in PDB) D181 K183 N186 D200 S219
Catalytic site (residue number reindexed from 1) D142 K144 N147 D161 S180
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:3gb2, PDBe:3gb2, PDBj:3gb2
PDBsum3gb2
PubMed19775160
UniProtP49841|GSK3B_HUMAN Glycogen synthase kinase-3 beta (Gene Name=GSK3B)

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