Structure of PDB 2io8 Chain B Binding Site BS04

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 IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain2io8 Chain B Residue 5002 [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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PDB2io8 Dual binding sites for translocation catalysis by Escherichia coli glutathionylspermidine synthetase
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y329 E330 K498 A531 K533 R538 G540 Q568 W571 Q582 L603 V604 I605
Binding residue
(residue number reindexed from 1)		Y308 E309 K473 A506 K508 R513 G515 Q543 W546 Q557 L578 V579 I580
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

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Molecular Function
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Biological Process
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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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