Structure of PDB 2ioa Chain B Binding Site BS03

Receptor Information
>2ioa Chain B (length=589) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FGTLLGYAPGGVAIYSSDYSVFRSYIDDEYMGHKWQCVEFARRFLFLNYG
VVFTDVGMAWEIFSLRFLREVVNDNILPLQAFPNGSPRAPVAGALLIWDK
GGEFKDTGHVAIITQLHGNKVRIAEQNVIHSPLPQGQQWTRELEMVVENG
CYTLKDTFDDTTILGWMIQTEDTEYSLPQPEIAGELLKISGARLENKGQF
DGKWLDEKDPLQNAYVQANGQVINQDPYHYYTITESAEQELIKATNELHL
MYLHATDKVLKDDNLLALFDIPKILWPRLRLSWQRRRHHMITGRMDFCMD
ERGLKVYEYNADSASCHTEAGLILERWAEQGYKGNGFNPAEGLINELAGA
WKHSRARPFVHIMQDKDIEENYHAQFMEQALHQAGFETRILRGLDELGWG
QLIDGEGRLVNCVWKTWAWETAFDQIREVFAAVPIRTGHPQNEVRLIDVL
LRPEVLVFEPLWTVIPGNKAILPILWSLFPHHRYLLDTDFTVNDELVKTG
YAVKPIAGRCGSNIDLVSHHEEVLDKTSGKFAEQKNIYQQLWCLPKVDGK
YIQVCTFTVGGNYGGTCLRGDESLVIKKESDIEPLIVVK
Ligand information
Ligand IDGGA
InChIInChI=1S/C17H37N5O9P2/c1-13(22-15(23)7-6-14(19)17(25)26)16(24)21-12-32(27,31-33(28,29)30)11-5-4-10-20-9-3-2-8-18/h13-14,20H,2-12,18-19H2,1H3,(H,21,24)(H,22,23)(H,25,26)(H2,28,29,30)/t13-,14-,32-/m1/s1
InChIKeyGBZVPDJOUXPMNB-HPMPJWHZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NC[P@@](=O)(CCCCNCCCCN)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0CC(C(=O)NCP(=O)(CCCCNCCCCN)OP(=O)(O)O)NC(=O)CCC(C(=O)O)N
CACTVS 3.341C[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NC[P](=O)(CCCCNCCCCN)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0C[C@H](C(=O)NC[P@@](=O)(CCCCNCCCCN)OP(=O)(O)O)NC(=O)CC[C@H](C(=O)O)N
ACDLabs 10.04O=P(OP(=O)(O)O)(CNC(=O)C(NC(=O)CCC(C(=O)O)N)C)CCCCNCCCCN
FormulaC17 H37 N5 O9 P2
NameD-GAMMA-GLUTAMYL-N-{[(R)-{4-[(4-AMINOBUTYL)AMINO]BUTYL}(PHOSPHONOOXY)PHOSPHORYL]METHYL}-D-ALANINAMIDE
ChEMBL
DrugBank
ZINCZINC000058632268
PDB chain2ioa Chain B Residue 6002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2ioa Dual binding sites for translocation catalysis by Escherichia coli glutathionylspermidine synthetase
Resolution2.8 Å
Binding residue
(original residue number in PDB)		R316 E330 N332 S335 A336 S337 E341 D387 E391 E392 T441 W442 A443 T446 C539 R598 K607
Binding residue
(residue number reindexed from 1)		R294 E308 N310 S313 A314 S315 E319 D365 E369 E370 T416 W417 A418 T421 C510 R569 K578
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:2ioa, PDBe:2ioa, PDBj:2ioa
PDBsum2ioa
PubMed17124497
UniProtP0AES0|GSP_ECOLI Bifunctional glutathionylspermidine synthetase/amidase (Gene Name=gss)

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