Structure of PDB 2r4u Chain A Binding Site BS03

Receptor Information
>2r4u Chain A (length=477) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQVLHVCSEMFPLLKTGGLADVIGALPAAQIADGVDARVLLPAFPDIRRG
VTDAQVVSRRDTFAGHITLLFGHYNGVGIYLIDAPHLYDRPGSPYHDTNL
FAYTDNVLRFALLGWVGAEMASGLDPFWRPDVVHAHDWHAGLAPAYLAAR
GRPAKSVFTVHNLAYQGMFYAHHMNDIQLPWSFFNIHGLEFNGQISFLKA
GLYYADHITAVSPTYAREITEPQFAYGMEGLLQQRHREGRLSGVLNGVDE
KIWSPETDLLLASRYTRDTLEDKAENKRQLQIAMGLKVDDKVPLFAVVSR
LTSQKGLDLVLEALPGLLEQGGQLALLGAGDPVLQEGFLAAAAEYPGQVG
VQIGYHEAFSHRIMGGADVILVPSRFEPCGLTQLYGLKYGTLPLVRRTGG
LADTVSDCSLENLADGVASGFVFEDSNAWSLLRAIRRAFVLWSRPSLWRF
VQRQAMAMDFSWQVAAKSYRELYYRLK
Ligand information
Ligand ID250
InChIInChI=1S/C9H20N2O5S/c12-6-5-10-1-3-11(4-2-10)7-9(13)8-17(14,15)16/h9,12-13H,1-8H2,(H,14,15,16)/t9-/m1/s1
InChIKeyGIZQLVPDAOBAFN-SECBINFHSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(O)CC(O)CN1CCN(CCO)CC1
OpenEye OEToolkits 1.5.0C1CN(CCN1CCO)CC(CS(=O)(=O)O)O
OpenEye OEToolkits 1.5.0C1CN(CCN1CCO)C[C@H](CS(=O)(=O)O)O
CACTVS 3.341OCCN1CCN(CC1)C[CH](O)C[S](O)(=O)=O
CACTVS 3.341OCCN1CCN(CC1)C[C@@H](O)C[S](O)(=O)=O
FormulaC9 H20 N2 O5 S
Name(2R)-2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid
ChEMBL
DrugBank
ZINCZINC000095953051
PDB chain2r4u Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2r4u The crystal structures of the open and catalytically competent closed conformation of Escherichia coli glycogen synthase.
Resolution2.367 Å
Binding residue
(original residue number in PDB)		G17 G18 L19 Y95 W138 H139 Y165
Binding residue
(residue number reindexed from 1)		G17 G18 L19 Y95 W138 H139 Y165
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.1.21: starch synthase.
Gene Ontology
Molecular Function
GO:0004373 alpha-1,4-glucan glucosyltransferase (UDP-glucose donor) activity
GO:0009011 alpha-1,4-glucan glucosyltransferase (ADP-glucose donor) activity
GO:0016757 glycosyltransferase activity
Biological Process
GO:0005978 glycogen biosynthetic process
GO:0006974 DNA damage response
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2r4u, PDBe:2r4u, PDBj:2r4u
PDBsum2r4u
PubMed19244233
UniProtP0A6U8|GLGA_ECOLI Glycogen synthase (Gene Name=glgA)

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