Structure of PDB 6rad Chain A Binding Site BS01

Receptor Information
>6rad Chain A (length=341) Species: 216597 (Salmonella enterica subsp. enterica serovar Typhimurium str. SL1344) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RALSAWVGYSVLGAVLDPTGKIVERFTPEVAPISEERVIDVAPPSYASRV
GVREPLITGVRAIDGLLTCGVGQRMGIFASAGCGKTMLMHMLIEQTEADV
FVIGLIGERGREVTEFVDMLRASHKKEKCVLVFATSDFPSVDRCNAAQLA
TTVAEYFRDQGKRVVLFIDSMTRYARALRDVALASGERPARRGYPASVFD
NLPRLLERPGATSEGSITAFYTVLLESEEEADPMADEIRSILDGHLYLSR
KLAGQGHYPAIDVLKSVSRVFGQVTTPTHAEQASAVRKLMTRLEELQLID
NDRAMQMRDSLKAWLCQPVAQYSSFDDTLSGMNAFADQNSA
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 chain6rad Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6rad Structural analysis of ligand-bound states of the Salmonella type III secretion system ATPase InvC.
Resolution2.796 Å
Binding residue
(original residue number in PDB)		G164 K165 T166 Y338
Binding residue
(residue number reindexed from 1)		G84 K85 T86 Y258
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K165 E188 R189 R349
Catalytic site (residue number reindexed from 1) K85 E108 R109 R269
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6rad, PDBe:6rad, PDBj:6rad
PDBsum6rad
PubMed31393998
UniProtP0A1B9|SCTN1_SALTY SPI-1 type 3 secretion system ATPase (Gene Name=sctN1)

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