Structure of PDB 2io9 Chain B Binding Site BS04

Receptor Information
>2io9 Chain B (length=603) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APFGTLLGYAPGGVAIYSSDYSSLDDAVFRSYIDDEYMGHKWQCVEFARR
FLFLNYGVVFTDVGMAWEIFSLRFLREVVNDNILPLQAFPNGSPRAPVAG
ALLIWDKGGEFKDTGHVAIITQLHGNKVRIAEQNVIHSPLPQGQQWTREL
EMVVENGCYTLKDTFDDTTILGWMIQTEDTEYSLPQPEIAGELLKISGAR
LENKGQFDGKWLDEKDPLQNAYVQANGQVINQDPYHYYTITESAEQELIK
ATNELHLMYLHATDKVLKDDNLLALFDIPKILWPRLRLSWQRRRHHMITG
RMDFCMDERGLKVYEYNADSASCHTEAGLILERWAEQGYKGNGFNPAEGL
INELAGAWKHSRARPFVHIMQDKDIEENYHAQFMEQALHQAGFETRILRG
LDELGWDAAGQLIDGEGRLVNCVWKTWAWETAFDQIREVSDREFAAVPIR
TGHPQNEVRLIDVLLRPEVLVFEPLWTVIPGNKAILPILWSLFPHHRYLL
DTDFTVNDELVKTGYAVKPIAGRCGSNIDLVSHHEEVLDKTSGKFAEQKN
IYQQLWCLPKVDGKYIQVCTFTVGGNYGGTCLRGDESLVIKKESDIEPLI
VVK
Ligand information
Ligand IDGSH
InChIInChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
InChIKeyRWSXRVCMGQZWBV-WDSKDSINSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS
OpenEye OEToolkits 1.7.6C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.370N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.370N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
FormulaC10 H17 N3 O6 S
NameGLUTATHIONE
ChEMBLCHEMBL1543
DrugBankDB00143
ZINCZINC000003830891
PDB chain2io9 Chain B Residue 5002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2io9 Dual binding sites for translocation catalysis by Escherichia coli glutathionylspermidine synthetase
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R316 N332 S337 C338 E341 C539 R598 K607 I611
Binding residue
(residue number reindexed from 1)		R301 N317 S322 C323 E326 C524 R583 K592 I596
Annotation score4
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
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Biological Process
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Cellular Component
External links
PDB RCSB:2io9, PDBe:2io9, PDBj:2io9
PDBsum2io9
PubMed17124497
UniProtP0AES0|GSP_ECOLI Bifunctional glutathionylspermidine synthetase/amidase (Gene Name=gss)

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