Structure of PDB 7s6u Chain A Binding Site BS01

Receptor Information
>7s6u Chain A (length=351) Species: 5671 (Leishmania infantum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSLNAADAADERSRKEMDRFQVERMAGQGTFGTVQLGKEKSTGMSVAIKK
VIQDPRFRNRELQIMQDLAVLHHPNIVQLQSYFYTLGERDRRDIYLNVVM
EYVPDTLHRCCRNYYRRQVAPPPILIKVFLFQLIRSIGCLHLPSVNVCHR
DIKPHNVLVNEADGTLKLCDFGSAKKLSPSEPNVAYICSRYYRAPELIFG
NQHYTTSVDIWSVGCIFAEMMLGEPIFRGDNSAGQLHEIVRVLGCPSREV
LRKLNPSHTDLYNSKGIPWSSVFCDHSLKDAKEAYDLLSALLQYLPEDRM
KPYEALCHPYFDELHDSATKLPNNKDLPEDLFRFLPSEIEVMSEAQKAKL
V
Ligand information
Ligand IDFB8
InChIInChI=1S/C18H21N5O2S/c1-12(2)23-13(3)20-11-17(23)16-9-10-19-18(22-16)21-14-5-7-15(8-6-14)26(4,24)25/h5-12H,1-4H3,(H,19,21,22)
InChIKeyWJRRGYBTGDJBFX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ncc(n1C(C)C)c2ccnc(n2)Nc3ccc(cc3)S(=O)(=O)C
CACTVS 3.385CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)[S](C)(=O)=O)n2
FormulaC18 H21 N5 O2 S
Name4-(2-methyl-3-propan-2-yl-imidazol-4-yl)-~{N}-(4-methylsulfonylphenyl)pyrimidin-2-amine
ChEMBLCHEMBL488436
DrugBank
ZINCZINC000040442496
PDB chain7s6u Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7s6u Leishmania infantum Glycogen Synthase Kinase 3 beta bound to AZD5438
Resolution1.74 Å
Binding residue
(original residue number in PDB)		A47 K49 M100 Y102 V103 R109 L158 C169
Binding residue
(residue number reindexed from 1)		A47 K49 M100 Y102 V103 R109 L158 C169
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
GO:0044024 histone H2AS1 kinase activity
Biological Process
GO:0006338 chromatin remodeling
GO:0006468 protein phosphorylation
GO:0007165 signal transduction
GO:0016310 phosphorylation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7s6u, PDBe:7s6u, PDBj:7s6u
PDBsum7s6u
PubMed
UniProtA4HXQ3

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