Structure of PDB 1nly Chain B Binding Site BS01

Receptor Information
>1nly Chain B (length=323) Species: 85962 (Helicobacter pylori 26695) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSAEDKKFLEVERALKEAALNPLRHATEELFGDFLKMENITEICYNGNKV
VWVLKNNGEWQPFDVRDRKAFSLSRLMHFARCCASFKKKTIDNYENPILS
SNLANGERVQIVLSPVTVNDETISISIRIPSKTTYPHSFFEEQGFYNLLD
NKEQAISAIKDGIAIGKNVIVCGGTGSGKTTYIKSIMEFIPKEERIISIE
DTEEIVFKHHKNYTQLFFGGNITSADCLKSCLRMRPDRIILGELRSSEAY
DFYNVLCSGHKGTLTTLHAGSSEEAFIRLANMSSSNSAARNIKFESLIEG
FKDLIDMIVHINHHKQCDEFYIK
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 chain1nly Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1nly VirB11 ATPases are dynamic hexameric assemblies: New insights into bacterial type IV secretion
Resolution2.8 Å
Binding residue
(original residue number in PDB)		N61 R133 T180 G181 G183 K184 T185 T186 E248 K320
Binding residue
(residue number reindexed from 1)		N56 R128 T175 G176 G178 K179 T180 T181 E243 K315
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0005515 protein binding
GO:0016887 ATP hydrolysis activity
GO:0046872 metal ion binding
Biological Process
GO:0044097 secretion by the type IV secretion system
Cellular Component
GO:0043684 type IV 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:1nly, PDBe:1nly, PDBj:1nly
PDBsum1nly
PubMed12727865
UniProtQ7BK04

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