Structure of PDB 4qht Chain B Binding Site BS01

Receptor Information
>4qht Chain B (length=245) Species: 345073 (Vibrio cholerae O395) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMVVADTKSLKLLALADKVAKTDANVMILGPSGSGKEVMSRYIHNASPRK
EGPFIAINCAAIPDNMLEATLFGYEKGAFTGAVQACPGKFEQAQGGTILL
DEISEMDLNLQAKLLRVLQEREVERLGSRKSIKLDVRVLATSNRDLKQYV
QAGHFREDLYYRLNVFPLTWPALCERKDDIEPLANHLIERHCKKLGLPVP
SIAPNAITKLLNYPWPGNVRELDNVVQRALILSENGHIQSEHILL
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain4qht Chain B 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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PDB4qht Unique ATPase site architecture triggers cis-mediated synchronized ATP binding in heptameric AAA+-ATPase domain of flagellar regulatory protein FlrC
Resolution2.559 Å
Binding residue
(original residue number in PDB)		M131 V132 S161 G162 S163 G164 K165 V167 L312 R319 V348 R349
Binding residue
(residue number reindexed from 1)		M2 V3 S32 G33 S34 G35 K36 V38 L183 R190 V219 R220
Annotation score3
Binding affinityPDBbind-CN: -logKd/Ki=4.94,Kd=11.5uM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4qht, PDBe:4qht, PDBj:4qht
PDBsum4qht
PubMed25688103
UniProtA0A0H3AHP1

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