Structure of PDB 6jdl Chain A Binding Site BS01

Receptor Information
>6jdl Chain A (length=252) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LFRSLVGTSRAIQQVRQMMQQVADTDASVLILGESGTGKEVVARNLHYHS
KRREGPFVPVNCGAIPAELLESELFGHEKGAFTGAITSRAGRFELANGGT
LFLDEIGDMPLPMQVKLLRVLQERTFERVGSNKTQNVDVRIIAATAKNLE
KMIEDGTFREDLYYRLNVFPIEMAPLRERVEDIALLLNELISRMEHEKRG
SIRFNSAAIMSLCRHDWPGNVRELANLVERLAIMHPYGVIGVGELPKKFR
HV
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 chain6jdl 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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PDB6jdl Sensor I Regulated ATPase Activity of FleQ Is Essential for Motility to Biofilm Transition inPseudomonas aeruginosa.
Resolution2.249 Å
Binding residue
(original residue number in PDB)		S145 L146 V147 S176 G177 G179 K180 E181 V182 R334 V362 R363
Binding residue
(residue number reindexed from 1)		S4 L5 V6 S35 G36 G38 K39 E40 V41 R193 V221 R222
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=4.89,Kd=13uM
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:6jdl, PDBe:6jdl, PDBj:6jdl
PDBsum6jdl
PubMed31268665
UniProtG3XCV0|FLEQ_PSEAE Transcriptional regulator FleQ (Gene Name=fleQ)

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