Structure of PDB 6j7e Chain A Binding Site BS01

Receptor Information
>6j7e Chain A (length=251) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FRSLVGTSRAIQQVRQMMQQVADTDASVLILGESGTGKEVVARNLHYHSK
RREGPFVPVNCGAIPAELLESELFGHEKGAFTGAITSRAGRFELANGGTL
FLDEIGDMPLPMQVKLLRVLQERTFERVGSNKTQNVDVRIIAATHKNLEK
MIEDGTFREDLYYRLNVFPIEMAPLRERVEDIALLLNELISRMEHEKRGS
IRFNSAAIMSLCRHDWPGNVRELANLVERLAIMHPYGVIGVGELPKKFRH
V
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 chain6j7e Chain A 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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PDB6j7e Sensor I Regulated ATPase Activity of FleQ Is Essential for Motility to Biofilm Transition inPseudomonas aeruginosa.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		S145 L146 V147 S176 G177 G179 K180 E181 V182 L327 R334 V362 R363
Binding residue
(residue number reindexed from 1)		S3 L4 V5 S34 G35 G37 K38 E39 V40 L185 R192 V220 R221
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=5.04,Kd=9.2uM
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:6j7e, PDBe:6j7e, PDBj:6j7e
PDBsum6j7e
PubMed31268665
UniProtG3XCV0|FLEQ_PSEAE Transcriptional regulator FleQ (Gene Name=fleQ)

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