Structure of PDB 8av1 Chain B Binding Site BS01

Receptor Information
>8av1 Chain B (length=351) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVSRDKDGSKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLC
DSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSDEVYLNL
VLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHR
DIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFG
ATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQ
IREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLT
PLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPP
H
Ligand information
Ligand IDO9L
InChIInChI=1S/C18H15N5OS/c1-2-12(10-19-5-1)18-21-14-4-3-13-16(17(14)24-18)22-15(11-20-13)23-6-8-25-9-7-23/h1-5,10-11H,6-9H2
InChIKeyZJBIEWDRPAVJAY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C1CN(CCS1)c2cnc3ccc4nc(oc4c3n2)c5cccnc5
OpenEye OEToolkits 3.1.0.0c1cc(cnc1)c2nc3ccc4c(c3o2)nc(cn4)N5CCSCC5
FormulaC18 H15 N5 O S
Name2-pyridin-3-yl-8-thiomorpholin-4-yl-[1,3]oxazolo[5,4-f]quinoxaline
ChEMBL
DrugBank
ZINC
PDB chain8av1 Chain B Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8av1 Oxazolo[5,4-f]quinoxaline-type selective inhibitors of glycogen synthase kinase-3 alpha (GSK-3 alpha ): Development and impact on temozolomide treatment of glioblastoma cells.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		I62 F67 A83 K85 Y134 V135 P136 T138 L188 D200
Binding residue
(residue number reindexed from 1)		I36 F41 A57 K59 Y104 V105 P106 T108 L158 D170
Annotation score1
Enzymatic activity
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:8av1, PDBe:8av1, PDBj:8av1
PDBsum8av1
PubMed36913879
UniProtP49841|GSK3B_HUMAN Glycogen synthase kinase-3 beta (Gene Name=GSK3B)

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