Structure of PDB 3o98 Chain A Binding Site BS04

Receptor Information
>3o98 Chain A (length=599) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APFGTLLGYAPGGVAIYSSDYSSDAVFRSYIDDEYMGHKWQAVEFARRFL
FLNYGVVFTDVGMAWEIFSLRFLREVVNDNILPLQAFPNGSPRAPVAGAL
LIWDKGGEFKDTGHVAIITQLHGNKVRIAEQNVIHSPLPQGQQWTRELEM
VVENGCYTLKDTFDDTTILGWMIQTEDTEYSLPQPEIAGELLKISGARLE
NKGQFDGKWLDEKDPLQNAYVQANGQVINQDPYHYYTITESAEQELIKAT
NELHLMYLHATDKVLKDDNLLALFDIPKILWPRLRLSWQRRRHHMITGRM
DFCMDERGLKVYEYNADSASCHTEAGLILERWAEQGYKGNGFNPAEGLIN
ELAGAWKHSRARPFVHIMQDKDIEENYHAQFMEQALHQAGFETRILRGLD
ELGWDAAGQLIDGEGRLVNCVWKTWAWETAFDQIREVREFAAVPIRTGHP
QNEVRLIDVLLRPEVLVFEPLWTVIPGNKAILPILWSLFPHHRYLLDTDF
TVNDELVKTGYAVKPIAGRCGSNIDLVSHHEEVLDKTSGKFAEQKNIYQQ
LWCLPKVDGKYIQVCTFTVGGNYGGTCLRGDESLVIKKESDIEPLIVVK
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain3o98 Chain A Residue 5000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3o98 Structure and mechanism of Escherichia coli glutathionylspermidine amidase belonging to the family of cysteine; histidine-dependent amidohydrolases/peptidases
Resolution2.8 Å
Binding residue
(original residue number in PDB)		D318 E330
Binding residue
(residue number reindexed from 1)		D301 E313
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.1.78: glutathionylspermidine amidase.
6.3.1.8: glutathionylspermidine synthase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008884 glutathionylspermidine amidase activity
GO:0008885 glutathionylspermidine synthase activity
GO:0016787 hydrolase activity
GO:0016874 ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0006749 glutathione metabolic process
GO:0008216 spermidine metabolic process
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:3o98, PDBe:3o98, PDBj:3o98
PDBsum3o98
PubMed21226054
UniProtP0AES0|GSP_ECOLI Bifunctional glutathionylspermidine synthetase/amidase (Gene Name=gss)

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