Structure of PDB 3o98 Chain A Binding Site BS01

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 IDTS5
InChIInChI=1S/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t12-,13-/m0/s1
InChIKeyNEDQLXHBVHSKNV-STQMWFEESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N)CN
ACDLabs 10.04O=C(NCC(=O)NCCCNCCCCN)C(NC(=O)CCC(C(=O)O)N)CS
CACTVS 3.341NCCCCNCCCNC(=O)CNC(=O)[CH](CS)NC(=O)CC[CH](N)C(O)=O
CACTVS 3.341NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O
OpenEye OEToolkits 1.5.0C(CCNCCCNC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N)CN
FormulaC17 H34 N6 O5 S
NameGLUTATHIONYLSPERMIDINE
ChEMBL
DrugBankDB03295
ZINCZINC000003869959
PDB chain3o98 Chain A Residue 620 [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)		Q58 A59 V60 R64 D77 V78 M80 A81 H131 N149
Binding residue
(residue number reindexed from 1)		Q41 A42 V43 R47 D60 V61 M63 A64 H114 N132
Annotation score5
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:3o98, PDBe:3o98, PDBj:3o98
PDBsum3o98
PubMed21226054
UniProtP0AES0|GSP_ECOLI Bifunctional glutathionylspermidine synthetase/amidase (Gene Name=gss)

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