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Structure of PDB 3sd0 Chain B Binding Site BS01

Receptor Information
>3sd0 Chain B (length=349) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAI
KKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDY
VPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKP
QNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDY
TSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREM
NPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEA
CAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHAR
Ligand information
Ligand IDTSK
InChIInChI=1S/C22H14FIN2O4/c1-26-8-12(11-6-14(23)15(24)7-16(11)26)18-19(22(28)25-21(18)27)13-9-30-20-10(13)4-3-5-17(20)29-2/h3-9H,1-2H3,(H,25,27,28)
InChIKeyJBKILIGSDAQHSL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Ic1cc2c(cc1F)c(cn2C)C=5C(=O)NC(=O)C=5c3c4cccc(OC)c4oc3
CACTVS 3.370COc1cccc2c1occ2C3=C(C(=O)NC3=O)c4cn(C)c5cc(I)c(F)cc45
OpenEye OEToolkits 1.7.2Cn1cc(c2c1cc(c(c2)F)I)C3=C(C(=O)NC3=O)c4coc5c4cccc5OC
FormulaC22 H14 F I N2 O4
Name3-(5-fluoro-6-iodo-1-methyl-1H-indol-3-yl)-4-(7-methoxy-1-benzofuran-3-yl)-1H-pyrrole-2,5-dione
ChEMBLCHEMBL523435
DrugBank
ZINCZINC000042890611
PDB chain3sd0 Chain B Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3sd0 Identification of a Glycogen Synthase Kinase-3b Inhibitor that Attenuates Hyperactivity in CLOCK Mutant Mice
Resolution2.7 Å
Binding residue
(original residue number in PDB)		I62 G63 F67 V70 K85 L132 D133 Y134 V135 P136 L188 C199 D200
Binding residue
(residue number reindexed from 1)		I28 G29 F33 V36 K51 L98 D99 Y100 V101 P102 L154 C165 D166
Annotation score1
Binding affinityBindingDB: IC50=247nM
Enzymatic activity
Catalytic site (original residue number in PDB) D181 K183 N186 D200 S219
Catalytic site (residue number reindexed from 1) D147 K149 N152 D166 S185
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:3sd0, PDBe:3sd0, PDBj:3sd0
PDBsum3sd0
PubMed
UniProtP49841|GSK3B_HUMAN Glycogen synthase kinase-3 beta (Gene Name=GSK3B)

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