Structure of PDB 7sxj Chain A Binding Site BS02

Receptor Information
>7sxj Chain A (length=347) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GGSKVTTVVATPGQGPDRPQEVSYTDTKVIGFGVVYQAKLCDSGELVAIK
KVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSGKKDEVYLNLVLDYVP
ETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQN
LLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTS
SIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNP
NYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACA
HSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATILIPPHAR
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 chain7sxj 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7sxj Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		V70 A83 D133 Y134 V135 R141 L188 C199
Binding residue
(residue number reindexed from 1)		V35 A48 D97 Y98 V99 R105 L152 C163
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7sxj, PDBe:7sxj, PDBj:7sxj
PDBsum7sxj
PubMed36812145
UniProtP49841|GSK3B_HUMAN Glycogen synthase kinase-3 beta (Gene Name=GSK3B)

[Back to BioLiP]