Structure of PDB 7s6v Chain A Binding Site BS01

Receptor Information
>7s6v Chain A (length=345) 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
LRKLNYNSKGIPWSSVFCDHSLKDAKEAYDLLSALLQYLPEDRMKPYEAL
CHPYFDELHDSATKLPNNKDLPEDLFRFLPSEIEVMSEAQKAKLV
Ligand information
Ligand ID8II
InChIInChI=1S/C18H18ClN5O/c19-14-3-1-4-15(12-14)23-18-22-9-6-16(24-18)13-5-8-21-17(11-13)20-7-2-10-25/h1,3-6,8-9,11-12,25H,2,7,10H2,(H,20,21)(H,22,23,24)
InChIKeyIYNDTACKOAXKBJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OCCCNc1cc(ccn1)c2ccnc(Nc3cccc(Cl)c3)n2
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)Nc2nccc(n2)c3ccnc(c3)NCCCO
ACDLabs 12.01OCCCNc1nccc(c1)c1ccnc(Nc2cc(Cl)ccc2)n1
FormulaC18 H18 Cl N5 O
Name3-({4-[2-(3-chloroanilino)pyrimidin-4-yl]pyridin-2-yl}amino)propan-1-ol
ChEMBLCHEMBL300389
DrugBank
ZINCZINC000001541868
PDB chain7s6v 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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PDB7s6v Leishmania infantum Glycogen Synthase Kinase 3 beta bound to CGP60474
Resolution1.66 Å
Binding residue
(original residue number in PDB)		G27 V34 A47 K49 M100 V103 H155 L158 C169
Binding residue
(residue number reindexed from 1)		G27 V34 A47 K49 M100 V103 H155 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:7s6v, PDBe:7s6v, PDBj:7s6v
PDBsum7s6v
PubMed
UniProtA4HXQ3

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