Structure of PDB 7sxf Chain A Binding Site BS02

Receptor Information
>7sxf 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]
TTVVATLGQGPERSQEVAYTDIKVIGNGSFGVVYQARLRELVAIKKVLQD
KRFKNRELQIMRKLDHCNIVRLRYFFYSSGEDELYLNLVLEYVPETVYRV
ARHFTKAKLTIPILYVKVYMYQLFRSLAYIHSQGVCHRDIKPQNLLVDPD
TAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDVWS
AGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFK
FPQIKAHPWTKVFKSRTPPEAIALCSSLLEYTPSSRLSPLEACAHSFFDE
LRCLGTQLPNNRPLPPLFNFSAGELSIQPSLNAILIPPHR
Ligand information
Ligand ID6VL
InChIInChI=1S/C20H23N3O/c1-4-20(13-8-6-5-7-9-13)14-12-21-23-18(14)22-15-10-19(2,3)11-16(24)17(15)20/h5-9,12H,4,10-11H2,1-3H3,(H2,21,22,23)/t20-/m0/s1
InChIKeyNCKLQXXBRWCYMA-FQEVSTJZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5CCC1(c2c[nH]nc2NC3=C1C(=O)CC(C3)(C)C)c4ccccc4
OpenEye OEToolkits 2.0.5CC[C@@]1(c2c[nH]nc2NC3=C1C(=O)CC(C3)(C)C)c4ccccc4
CACTVS 3.385CC[C]1(c2ccccc2)c3c[nH]nc3NC4=C1C(=O)CC(C)(C)C4
CACTVS 3.385CC[C@]1(c2ccccc2)c3c[nH]nc3NC4=C1C(=O)CC(C)(C)C4
FormulaC20 H23 N3 O
Name(4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
ChEMBLCHEMBL4438334
DrugBank
ZINC
PDB chain7sxf Chain A Residue 501 [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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PDB7sxf Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		I125 A146 Y197 V198 R204 L251 C262
Binding residue
(residue number reindexed from 1)		I25 A43 Y92 V93 R99 L146 C157
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:7sxf, PDBe:7sxf, PDBj:7sxf
PDBsum7sxf
PubMed36812145
UniProtP49840|GSK3A_HUMAN Glycogen synthase kinase-3 alpha (Gene Name=GSK3A)

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