Structure of PDB 8qji Chain A Binding Site BS01

Receptor Information
>8qji Chain A (length=340) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIK
KVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSKKDEVYLNLVLDYVPE
TVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNL
LLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSS
IDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPN
YTEFKFPQPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFD
ELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPH
Ligand information
Ligand IDVNG
InChIInChI=1S/C15H12N4O2S/c20-15(9-1-2-9)18-13-7-10(5-6-16-13)11-3-4-12(22-11)14-17-8-21-19-14/h3-9H,1-2H2,(H,16,18,20)
InChIKeyMRPLZYZSVZVELT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(Nc1cc(ccn1)c2sc(cc2)c3nocn3)C4CC4
OpenEye OEToolkits 2.0.7c1cc(sc1c2ccnc(c2)NC(=O)C3CC3)c4ncon4
FormulaC15 H12 N4 O2 S
NameN-[4-[5-(1,2,4-oxadiazol-3-yl)thiophen-2-yl]pyridin-2-yl]cyclopropanecarboxamide
ChEMBL
DrugBank
ZINC
PDB chain8qji 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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PDB8qji Exploring Novel GSK-3 beta Inhibitors for Anti-Neuroinflammatory and Neuroprotective Effects: Synthesis, Crystallography, Computational Analysis, and Biological Evaluation.
Resolution3.02 Å
Binding residue
(original residue number in PDB)		I62 F67 A83 K85 Y134 V135 P136 L188 C199 D200
Binding residue
(residue number reindexed from 1)		I27 F32 A48 K50 Y97 V98 P99 L151 C162 D163
Annotation score1
External links
PDB RCSB:8qji, PDBe:8qji, PDBj:8qji
PDBsum8qji
PubMed39158934
UniProtP49841|GSK3B_HUMAN Glycogen synthase kinase-3 beta (Gene Name=GSK3B)

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