Structure of PDB 7npf Chain E Binding Site BS02

Receptor Information
>7npf Chain E (length=404) Species: 666 (Vibrio cholerae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KREQTIENLYQLAQLTQQVQADRIEIVLEERRDEHFPPMSKALMETRSGL
TRRKLDEAIAKMEEAGHQFTKNNANHYSISLSEAHMLMDAAGVPKFHERK
KNNENKPWIINVQNQKGGTGKSMTAVHLAACLALNLDKRYRICLIDLDPQ
GSLRLFLNPQISLAEHTNIYSAVDIMLDNVPDGVQVDTEFLRKNVMLPTQ
YPNLKTISAFPEDAMFNAEAWQYLSQNQSLDIVRLLKEKLIDKIASDFDI
IMIDTGPHVDPLVWNAMYASNALLIPCAAKRLDWASTVNFFQHLPTVYEM
FPEDWKGLEFVRLMPTMFEDDNKKQVSVLTEMNYLLGDQVMMATIPRSRA
FETCADTYSTVFDLTVNDFEGGKKTLATAQDAVQKSALELERVLHSHWSS
LNQG
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 chain7npf Chain E Residue 502 [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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PDB7npf The structure of the bacterial DNA segregation ATPase filament reveals the conformational plasticity of ParA upon DNA binding.
Resolution4.5 Å
Binding residue
(original residue number in PDB)		K119 G120 G121 T122 G123 K124 S125 M126 P260 R350 F354
Binding residue
(residue number reindexed from 1)		K116 G117 G118 T119 G120 K121 S122 M123 P257 R347 F351
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:7npf, PDBe:7npf, PDBj:7npf
PDBsum7npf
PubMed34453062
UniProtQ9KKJ2

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