Structure of PDB 6sdx Chain A Binding Site BS01

Receptor Information
>6sdx Chain A (length=347) Species: 90371 (Salmonella enterica subsp. enterica serovar Typhimurium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALSAWVGYSVLGAVLDPTGKIVERFTPEVAPISEERVIDVAPPSYASRVG
VREPLITGVRAIDGLLTCGVGQRMGIFASAGCGKTMLMHMLIEQTEADVF
VIGLIGERGREVTEFVDMLRASHKKEKCVLVFATSDFPSVDRCNAAQLAT
TVAEYFRDQGKRVVLFIDSMTRYARALRDVALASGERPARRGYPASVFDN
LPRLLERPGATSEGSITAFYTVLLESEEEADPMADEIRSILDGHLYLSRK
LAGQGHYPAIDVLKSVSRVFGQVTTPTHAEQASAVRKLMTRLEELQLFNI
DNDRAMQMRDSLKAWLCQPVAQYSSFDDTLSGMNAFADQNSAWSHPQ
Ligand information
Ligand IDAGS
InChIInChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
InChIKeyNLTUCYMLOPLUHL-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
ACDLabs 12.01O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC10 H16 N5 O12 P3 S
NamePHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
ATP-GAMMA-S;
ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
ChEMBLCHEMBL131890
DrugBankDB02930
ZINCZINC000008295128
PDB chain6sdx Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6sdx Structural analysis of ligand-bound states of the Salmonella type III secretion system ATPase InvC.
Resolution2.645 Å
Binding residue
(original residue number in PDB)		A161 G164 K165 T166 M167 Y338
Binding residue
(residue number reindexed from 1)		A80 G83 K84 T85 M86 Y257
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) K165 E188 R189 R349
Catalytic site (residue number reindexed from 1) K84 E107 R108 R268
Enzyme Commision number 7.4.2.8: protein-secreting ATPase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
Biological Process
GO:0009058 biosynthetic process
GO:0030254 protein secretion by the type III secretion system
Cellular Component
GO:0005737 cytoplasm
GO:0030257 type III protein secretion system complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6sdx, PDBe:6sdx, PDBj:6sdx
PDBsum6sdx
PubMed31393998
UniProtP0A1B9|SCTN1_SALTY SPI-1 type 3 secretion system ATPase (Gene Name=sctN1)

[Back to BioLiP]