Structure of PDB 7u33 Chain B Binding Site BS01

Receptor Information
>7u33 Chain B (length=346) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKK
VLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGEKKDEVYLNLVLDYVP
ETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQN
LLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTS
SIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNP
NYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACA
HSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHA
Ligand information
Ligand IDL7R
InChIInChI=1S/C15H18FN5O2S/c1-20(2)24(22,23)21-8-11(9-21)14-13(7-18-15(17)19-14)10-3-5-12(16)6-4-10/h3-7,11H,8-9H2,1-2H3,(H2,17,18,19)
InChIKeyXRIFZYNLQSZNGC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)S(=O)(=O)N1CC(C1)c2c(cnc(n2)N)c3ccc(cc3)F
ACDLabs 12.01O=S(=O)(N(C)C)N1CC(C1)c1nc(N)ncc1c1ccc(F)cc1
CACTVS 3.385CN(C)[S](=O)(=O)N1CC(C1)c2nc(N)ncc2c3ccc(F)cc3
FormulaC15 H18 F N5 O2 S
Name3-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]-N,N-dimethylazetidine-1-sulfonamide
ChEMBLCHEMBL3448145
DrugBank
ZINCZINC000257331089
PDB chain7u33 Chain B Residue 402 [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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PDB7u33 Identification of Novel GSK-3 beta Hits Using Competitive Biophysical Assays.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		F67 A83 K85 D133 Y134 V135 P136 T138 D200
Binding residue
(residue number reindexed from 1)		F31 A47 K49 D97 Y98 V99 P100 T102 D164
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:7u33, PDBe:7u33, PDBj:7u33
PDBsum7u33
PubMed35409221
UniProtP49841|GSK3B_HUMAN Glycogen synthase kinase-3 beta (Gene Name=GSK3B)

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