Structure of PDB 6luf Chain E Binding Site BS01

Receptor Information
>6luf Chain E (length=246) Species: 345073 (Vibrio cholerae O395) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVVADTKSLKLLALADKVAKTDANVMILGPSGSGKEVMSRYIHNASPRKE
GPFIAINCAAIPDNMLEATLFGYEKGAFTGAVQACPGKFEQAQGGTILLD
EISEMDLNLQAKLLRVLQEREVERLGSRKSIKLDVRVLATSNRDLKQYVQ
AGHFREDLYARLNVFPLTWPALCERKDDIEPLANHLIERHCKKLGLPVPS
IAPNAITKLLNYPWPGNVRELDNVVQRALILSENGHIQSEHILLEG
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 chain6luf Chain E Residue 401 [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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PDB6luf Unique ATPase site architecture triggers cis-mediated synchronized ATP binding in heptameric AAA+-ATPase domain of flagellar regulatory protein FlrC.
Resolution3.45 Å
Binding residue
(original residue number in PDB)		S161 G162 S163 G164 K165 E166 V167 L312 R319 V348
Binding residue
(residue number reindexed from 1)		S31 G32 S33 G34 K35 E36 V37 L182 R189 V218
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0008134 transcription factor binding
GO:0016887 ATP hydrolysis activity
Biological Process
GO:0006355 regulation of DNA-templated transcription

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Molecular Function
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Biological Process
External links
PDB RCSB:6luf, PDBe:6luf, PDBj:6luf
PDBsum6luf
PubMed
UniProtA0A0H3AHP1

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