Structure of PDB 7ejw Chain A Binding Site BS01

Receptor Information
>7ejw Chain A (length=274) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MHPVQVIAVTGGKGGVGKTNVSVNLALALADLGRRVMLLDADLGLANVDV
LLGLTPKRTLADVIEGRCELRDVLLLGPGGVRIVPAASGTQSMVHLSPMQ
HAGLIQAFSDISDNLDVLVVDTAAGIGDSVVSFVRAAQEVLLVVCDEPTS
ITDAYALIKLLNRDHGMTRFRVLANMAHSPQEGRNLFAKLTKVTDRFLDV
ALQYVGVIPYDESVRKAVQKQRAVYEAFPRSKASLAFKAVAQKVDSWPLP
ANPRGHLEFFVERLVQHPATGSAV
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 chain7ejw Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ejw The antiactivator FleN uses an allosteric mechanism to regulate sigma 54 -dependent expression of flagellar genes in Pseudomonas aeruginosa .
Resolution1.98 Å
Binding residue
(original residue number in PDB)		G20 G21 G23 K24 T25 N26 A130 N181 M182 Y216 D217 V220
Binding residue
(residue number reindexed from 1)		G14 G15 G17 K18 T19 N20 A124 N175 M176 Y210 D211 V214
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
Biological Process
GO:0051782 negative regulation of cell division
Cellular Component
GO:0005829 cytosol
GO:0009898 cytoplasmic side of plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7ejw, PDBe:7ejw, PDBj:7ejw
PDBsum7ejw
PubMed34669473
UniProtG3XD64|FLEN_PSEAE Antiactivator FleN (Gene Name=fleN)

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