Structure of PDB 2io7 Chain A Binding Site BS03

Receptor Information
>2io7 Chain A (length=587) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APFGTLLGYAPGGVAIYSSDYRSYIDDEYMGHKWQCVEFARRFLFLNYGV
VFTDVGMAWEIFSLRFLREVVNDNILPLQAFPNGSPRAPVAGALLIWDKG
GEFKDTGHVAIITQLHGNKVRIAEQNVIHSPLPQGQQWTRELEMVVENGC
YTLKDTFDDTTILGWMIQTEDTEYSLPQPEIAGELLKISGARLENKGQFD
GKWLDEKDPLQNAYVQANGQVINQDPYHYYTITESAEQELIKATNELHLM
YLHATDKVLKDDNLLALFDIPKILWPRLRLSWQRRRHHMITGRMDFCMDE
RGLKVYEYNADSASCHTEAGLILERWAEQGYKGNGFNPAEGLINELAGAW
KHSRARPFVHIMQDKDIEENYHAQFMEQALHQAGFETRILRGLDELGWDA
AGQLIDGEGRLVNCVWKTWAWETAFDQIREFAAVPIRTGHPQNEVRLIDV
LLRPEVLVFEPLWTVIPGNKAILPILWSLFPHHRYLLDTDFTVNDELVKT
GYAVKPIAGRCGSNIDLVSHHEEVLDKTSGKFAEQKNIYQQLWCLPKVDG
KYIQVCTFTVGGNYGGTCLRGDESLVIKKESDIEPLI
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain2io7 Chain A Residue 964 [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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PDB2io7 Dual binding sites for translocation catalysis by Escherichia coli glutathionylspermidine synthetase
Resolution2.7 Å
Binding residue
(original residue number in PDB)		D318 Y329 E330 N332 K498 A531 K533 R538 C539 G540 Q568 Q569 L570 W571 C572 Q582 L603 V604 I605
Binding residue
(residue number reindexed from 1)		D295 Y306 E307 N309 K470 A503 K505 R510 C511 G512 Q540 Q541 L542 W543 C544 Q554 L575 V576 I577
Annotation score3
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:2io7, PDBe:2io7, PDBj:2io7
PDBsum2io7
PubMed17124497
UniProtP0AES0|GSP_ECOLI Bifunctional glutathionylspermidine synthetase/amidase (Gene Name=gss)

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