Structure of PDB 2oze Chain A Binding Site BS01

Receptor Information
>2oze Chain A (length=284) Species: 1314 (Streptococcus pyogenes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEKEELKILEELRRILSNKNEAIVILNNYFKGGVGKSKLSTMFAYLTDKL
NLKVLMIDKDLQATLTKDLAKTFKVELPRVNFYEGLKNGNLASSIVHLTD
NLDLIPGTFDLMLLPKLTRSWTFENESRLLATLLAPLKSDYDLIIIDTVP
TPSVYTNNAIVASDYVMIPLQAEEESTNNIQNYISYLIDLQEQFNPGLDM
IGFVPYLVDTDSATIKSNLEELYKQHKEDNLVFQNIIKRSNKVSTWSKNG
ITEHKGYDKKVLSMYKNVFFEMLERIIQLENEKE
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 chain2oze Chain A Residue 300 [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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PDB2oze Streptococcus pyogenes pSM19035 requires dynamic assembly of ATP-bound ParA and ParB on parS DNA during plasmid segregation.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		K45 G46 G47 V48 G49 K50 S51 K52 P164 Y220 R253 S254 V257
Binding residue
(residue number reindexed from 1)		K31 G32 G33 V34 G35 K36 S37 K38 P150 Y206 R239 S240 V243
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:2oze, PDBe:2oze, PDBj:2oze
PDBsum2oze
PubMed18477635
UniProtQ57280

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