Structure of PDB 5f94 Chain A Binding Site BS01

Receptor Information
>5f94 Chain A (length=346) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIK
KVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYV
PETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQ
NLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYT
SSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMN
PNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEAC
AHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPH
Ligand information
Ligand ID3UO
InChIInChI=1S/C16H16N4O3/c1-23-13-5-6-17-9-12(13)19-16(22)11-4-7-18-14(8-11)20-15(21)10-2-3-10/h4-10H,2-3H2,1H3,(H,19,22)(H,18,20,21)
InChIKeyNZMAVPMPPORZNT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccncc1NC(=O)c2ccnc(NC(=O)C3CC3)c2
ACDLabs 12.01O=C(Nc1nccc(c1)C(=O)Nc2c(OC)ccnc2)C3CC3
OpenEye OEToolkits 1.7.6COc1ccncc1NC(=O)c2ccnc(c2)NC(=O)C3CC3
FormulaC16 H16 N4 O3
Name2-[(cyclopropylcarbonyl)amino]-N-(4-methoxypyridin-3-yl)pyridine-4-carboxamide
ChEMBLCHEMBL4213175
DrugBank
ZINC
PDB chain5f94 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5f94 Discovery of Isonicotinamides as Highly Selective, Brain Penetrable, and Orally Active Glycogen Synthase Kinase-3 Inhibitors.
Resolution2.51 Å
Binding residue
(original residue number in PDB)		A83 K85 Y134 V135 R141 L188 D200
Binding residue
(residue number reindexed from 1)		A48 K50 Y99 V100 R106 L153 D165
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.47,IC50=3.4nM
BindingDB: IC50=3.4nM
Enzymatic activity
Catalytic site (original residue number in PDB) D181 K183 N186 D200 S219
Catalytic site (residue number reindexed from 1) D146 K148 N151 D165 S184
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:5f94, PDBe:5f94, PDBj:5f94
PDBsum5f94
PubMed26751161
UniProtP49841|GSK3B_HUMAN Glycogen synthase kinase-3 beta (Gene Name=GSK3B)

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