Structure of PDB 7pds Chain B Binding Site BS03

Receptor Information
>7pds Chain B (length=448) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NDWKSQLRRSATTQALKKTTTNAEIILCNDESLKGLVQYDAFEKVTKLKR
LPYWRSKGDANYYWADIDTTHVISHIDKLYNVQFSRDLIDTVIEKEAYQN
RFHPIKSMIESKSWDGIKRIETLFIDYLGAEDNHYNREVTKKWMMGAVAR
IYQPGIKYDSMIILYGGQGVGKSTAVSKLGGHWYNQSIKTFKGDEVYKKL
QGSWICEIEELSAFQKSTIEDIKGFISAIVDIYRASYGKRTERHPRQCVF
VGTTNNYEFLKDQTGNRRFFPITTDKNKATKSPFDDLTPVVVQQMFAEAR
VYFDENPTDKALLLDKEASEMALKVQEAHSEKDALVGEIEEFLERPIPSD
YWYRTLEEKRVSAHDVIILIELPNAKPGAYVWRDKVCSMEIWKVMMKRDD
QPQQHHLRKIDKALRNTNYCGTVKKQTRYGEGIGKQYGFSVDLASYYK
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 chain7pds Chain B Residue 501 [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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PDB7pds Staphylococcal self-loading helicases couple the staircase mechanism with inter domain high flexibility.
Resolution3.14 Å
Binding residue
(original residue number in PDB)		Q182 G185 K186 S187 T188 E224 F298
Binding residue
(residue number reindexed from 1)		Q168 G171 K172 S173 T174 E210 F284
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links