Structure of PDB 6y9r Chain A Binding Site BS01

Receptor Information
>6y9r 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 IDOH8
InChIInChI=1S/C25H33N5O3/c1-17(2)33-21-12-20(15-26-16-21)19-4-5-23-22(13-19)24(29-28-23)25(31)27-14-18-6-8-30(9-7-18)10-11-32-3/h4-5,12-13,15-18H,6-11,14H2,1-3H3,(H,27,31)(H,28,29)
InChIKeyPKDWPGOXVXMHCS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)Oc1cc(cnc1)c2ccc3c(c2)c(n[nH]3)C(=O)NCC4CCN(CC4)CCOC
CACTVS 3.385COCCN1CCC(CC1)CNC(=O)c2n[nH]c3ccc(cc23)c4cncc(OC(C)C)c4
FormulaC25 H33 N5 O3
Name~{N}-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5-(5-propan-2-yloxypyridin-3-yl)-1~{H}-indazole-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6y9r Chain A Residue 401 [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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PDB6y9r Discovery of Novel Imidazopyridine GSK-3 beta Inhibitors Supported by Computational Approaches.
Resolution2.08 Å
Binding residue
(original residue number in PDB)		A83 K85 D133 Y134 V135 L188 D200
Binding residue
(residue number reindexed from 1)		A49 K51 D99 Y100 V101 L154 D166
Annotation score1
Binding affinityMOAD: ic50=0.009uM
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:6y9r, PDBe:6y9r, PDBj:6y9r
PDBsum6y9r
PubMed32380735
UniProtP49841|GSK3B_HUMAN Glycogen synthase kinase-3 beta (Gene Name=GSK3B)

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