Structure of PDB 4afj Chain A Binding Site BS02

Receptor Information
>4afj Chain A (length=344) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIK
KVLQFKNRELQIMRKLDHCNIVRLRYFFYSSKKDEVYLNLVLDYVPETVY
RVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLD
PDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDV
WSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTE
FKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFF
DELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHARI
Ligand information
Ligand IDSJJ
InChIInChI=1S/C17H15N3O3/c1-22-14-4-2-13(3-5-14)16-15(20-11-23-16)17(21)19-10-12-6-8-18-9-7-12/h2-9,11H,10H2,1H3,(H,19,21)
InChIKeyNDXJIXWTFPGHAI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1ccc(cc1)c2ocnc2C(=O)NCc3ccncc3
OpenEye OEToolkits 1.7.6COc1ccc(cc1)c2c(nco2)C(=O)NCc3ccncc3
ACDLabs 12.01O=C(c2ncoc2c1ccc(OC)cc1)NCc3ccncc3
FormulaC17 H15 N3 O3
Name5-(4-METHOXYPHENYL)-N-(PYRIDIN-4-YLMETHYL)-1,3-OXAZOLE-4-CARBOXAMIDE
ChEMBLCHEMBL1957085
DrugBank
ZINCZINC000073296412
PDB chain4afj Chain A Residue 1391 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4afj 5-Aryl-4-Carboxamide-1,3-Oxazoles: Potent and Selective Gsk-3 Inhibitors.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		F67 A83 Y134 V135 P136 L188 D200
Binding residue
(residue number reindexed from 1)		F32 A48 Y94 V95 P96 L148 D160
Annotation score1
Binding affinityMOAD: ic50=398nM
PDBbind-CN: -logKd/Ki=6.40,IC50=398nM
BindingDB: IC50=1995nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4afj, PDBe:4afj, PDBj:4afj
PDBsum4afj
PubMed22310227
UniProtP49841|GSK3B_HUMAN Glycogen synthase kinase-3 beta (Gene Name=GSK3B)

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