Structure of PDB 6y9s Chain A Binding Site BS01

Receptor Information
>6y9s 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]
SKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAI
KKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDY
VPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKP
QNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDY
TSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREM
NPNFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSF
FDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHAR
Ligand information
Ligand IDOHK
InChIInChI=1S/C22H26N4O3/c1-15(2)29-20-9-18(11-23-13-20)17-3-4-19-12-24-21(26(19)14-17)22(27)25-10-16-5-7-28-8-6-16/h3-4,9,11-16H,5-8,10H2,1-2H3,(H,25,27)
InChIKeyHHJCFPYPXNXIIT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)Oc1cncc(c1)c2ccc3cnc(n3c2)C(=O)NCC4CCOCC4
OpenEye OEToolkits 2.0.7CC(C)Oc1cc(cnc1)c2ccc3cnc(n3c2)C(=O)NCC4CCOCC4
FormulaC22 H26 N4 O3
Name~{N}-(oxan-4-ylmethyl)-6-(5-propan-2-yloxypyridin-3-yl)imidazo[1,5-a]pyridine-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6y9s 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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PDB6y9s Discovery of Novel Imidazopyridine GSK-3 beta Inhibitors Supported by Computational Approaches.
Resolution2.03 Å
Binding residue
(original residue number in PDB)		I62 F67 A83 K85 L132 V135 P136 R141 L188 C199 D200
Binding residue
(residue number reindexed from 1)		I28 F33 A49 K51 L98 V101 P102 R107 L154 C165 D166
Annotation score1
Binding affinityMOAD: ic50=0.072uM
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:6y9s, PDBe:6y9s, PDBj:6y9s
PDBsum6y9s
PubMed32380735
UniProtP49841|GSK3B_HUMAN Glycogen synthase kinase-3 beta (Gene Name=GSK3B)

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