Structure of PDB 2io8 Chain B Binding Site BS03

Receptor Information
>2io8 Chain B (length=593) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APFGTLLGYAPGGVAIYSSDAVFRSYIDDEYMGHKWQCVEFARRFLFLNY
GVVFTDVGMAWEIFSLRFLREVVNDNILPLQAFPNGSPRAPVAGALLIWD
KGGEFKDTGHVAIITQLHGNKVRIAEQNVIHSPLPQGQQWTRELEMVVEN
GCYTLKDTFDDTTILGWMIQTEDTEYSLPQPEIAGELLKISGARLENKGQ
FDGKWLDEKDPLQNAYVQANGQVINQDPYHYYTITESAEQELIKATNELH
LMYLHATDKVLKDDNLLALFDIPKILWPRLRLSWQRRRHHMITGRMDFCM
DERGLKVYEYNADSASCHTEAGLILERWAEQGYKGNGFNPAEGLINELAG
AWKHSRARPFVHIMQDKDIEENYHAQFMEQALHQAGFETRILRGLDELGW
DAAGQLIDGEGRLVNCVWKTWAWETAFDQIREVFAAVPIRTGHPQNEVRL
IDVLLRPEVLVFEPLWTVIPGNKAILPILWSLFPHHRYLLDTDFTVNDEL
VKTGYAVKPIAGRCGSNIDLVSHHEEVLDKTSGKFAEQKNIYQQLWCLPK
VDGKYIQVCTFTVGGNYGGTCLRGDESLVIKKESDIEPLIVVK
Ligand information
Ligand IDCYS
InChIInChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
InChIKeyXUJNEKJLAYXESH-REOHCLBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CS)C(O)=O
OpenEye OEToolkits 1.5.0C([C@@H](C(=O)O)N)S
CACTVS 3.341N[C@@H](CS)C(O)=O
ACDLabs 10.04O=C(O)C(N)CS
OpenEye OEToolkits 1.5.0C(C(C(=O)O)N)S
FormulaC3 H7 N O2 S
NameCYSTEINE
ChEMBLCHEMBL863
DrugBankDB00151
ZINCZINC000000895042
PDB chain2io8 Chain B Residue 5004 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2io8 Dual binding sites for translocation catalysis by Escherichia coli glutathionylspermidine synthetase
Resolution2.1 Å
Binding residue
(original residue number in PDB)		S337 C338 E341 R598 I611
Binding residue
(residue number reindexed from 1)		S316 C317 E320 R573 I586
Annotation score2
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2io8, PDBe:2io8, PDBj:2io8
PDBsum2io8
PubMed17124497
UniProtP0AES0|GSP_ECOLI Bifunctional glutathionylspermidine synthetase/amidase (Gene Name=gss)

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