Structure of PDB 2o5k Chain A Binding Site BS01

Receptor Information
>2o5k Chain A (length=350) 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
CAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARI
Ligand information
Ligand IDHBM
InChIInChI=1S/C23H20Cl2N4O4S/c1-34(32,33)29-15-5-2-13(3-6-15)10-11-26-23(31)17-8-9-19(30)21-20(17)27-22(28-21)16-7-4-14(24)12-18(16)25/h2-9,12,29-30H,10-11H2,1H3,(H,26,31)(H,27,28)
InChIKeyBFHQTAMNYUCFBP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(Nc1ccc(cc1)CCNC(=O)c2ccc(O)c3nc(nc23)c4ccc(Cl)cc4Cl)C
CACTVS 3.341C[S](=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3nc([nH]c23)c4ccc(Cl)cc4Cl)cc1
OpenEye OEToolkits 1.5.0CS(=O)(=O)Nc1ccc(cc1)CCNC(=O)c2ccc(c3c2[nH]c(n3)c4ccc(cc4Cl)Cl)O
FormulaC23 H20 Cl2 N4 O4 S
Name2-(2,4-DICHLORO-PHENYL)-7-HYDROXY-1H-BENZOIMIDAZOLE-4-CARBOXYLIC ACID [2-(4-METHANESULFONYLAMINO-PHENYL)-ETHYL]-AMIDE;
2-(2,4-DICHLOROPHENYL)-4-HYDROXY-N-(2-{4-[(METHYLSULFONYL)AMINO]PHENYL}ETHYL)-1H-BENZIMIDAZOLE-7-CARBOXAMIDE
ChEMBLCHEMBL436837
DrugBank
ZINCZINC000028950437
PDB chain2o5k Chain A Residue 0 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2o5k Design and synthesis of 7-hydroxy-1H-benzoimidazole derivatives as novel inhibitors of glycogen synthase kinase-3beta
Resolution3.2 Å
Binding residue
(original residue number in PDB)		I62 V70 A83 D133 Y134 V135 P136 R141 Q185 N186 L188
Binding residue
(residue number reindexed from 1)		I28 V36 A49 D99 Y100 V101 P102 R107 Q151 N152 L154
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.82,IC50=15nM
BindingDB: IC50=15nM
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
View graph for
Biological Process
External links
PDB RCSB:2o5k, PDBe:2o5k, PDBj:2o5k
PDBsum2o5k
PubMed17764934
UniProtP49841|GSK3B_HUMAN Glycogen synthase kinase-3 beta (Gene Name=GSK3B)

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