Structure of PDB 7oy5 Chain B Binding Site BS01

Receptor Information
>7oy5 Chain B (length=344) 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
NFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSF
FDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHAR
Ligand information
Ligand ID39I
InChIInChI=1S/C19H18N6S/c1-2-4-12(5-3-1)11-20-19-21-14-8-9-26-17(14)18(23-19)22-16-10-15(24-25-16)13-6-7-13/h1-5,8-10,13H,6-7,11H2,(H3,20,21,22,23,24,25)
InChIKeyTVUWQDLBEOZVOU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C1CC1c2cc([nH]n2)Nc3nc(NCc4ccccc4)nc5ccsc35
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNc2nc3ccsc3c(n2)Nc4cc(n[nH]4)C5CC5
FormulaC19 H18 N6 S
Name~{N}4-(3-cyclopropyl-1~{H}-pyrazol-5-yl)-~{N}2-(phenylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine
ChEMBLCHEMBL1997924
DrugBank
ZINCZINC000063539379
PDB chain7oy5 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7oy5 ARN25068, a versatile starting point towards triple GSK-3 beta /FYN/DYRK1A inhibitors to tackle tau-related neurological disorders.
Resolution2.57 Å
Binding residue
(original residue number in PDB)		A83 D133 Y134 V135 P136 E137 R141 L188 C199
Binding residue
(residue number reindexed from 1)		A49 D99 Y100 V101 P102 E103 R107 L154 C165
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:7oy5, PDBe:7oy5, PDBj:7oy5
PDBsum7oy5
PubMed34959172
UniProtP49841|GSK3B_HUMAN Glycogen synthase kinase-3 beta (Gene Name=GSK3B)

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