Structure of PDB 6y9s Chain B Binding Site BS01

Receptor Information
>6y9s Chain B (length=340) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAI
KKVLQDNRELQIMRKLDHCNIVRLRYFFYSSEKKDEVYLNLVLDYVPETV
YRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLL
DPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSID
VWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPFKF
PQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDEL
RDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHAR
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 B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6y9s Discovery of Novel Imidazopyridine GSK-3 beta Inhibitors Supported by Computational Approaches.
Resolution2.03 Å
Binding residue
(original residue number in PDB)		F67 V70 A83 K85 L132 Y134 V135 P136 R141 N186 L188 C199 D200
Binding residue
(residue number reindexed from 1)		F33 V36 A49 K51 L93 Y95 V96 P97 R102 N147 L149 C160 D161
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) D142 K144 N147 D161 S180
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)

[Back to BioLiP]