Structure of PDB 8p53 Chain B Binding Site BS02

Receptor Information
>8p53 Chain B (length=268) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MHPVQVIAVTGGKGGVGKTNVSVNLALALADLGRRVMLLDAALGLANVDV
LLGLTPKRTLADVIEGRCELRDVLLLGPGGVRIVPAASGTQSMVHLSPMQ
HAGLIQAFSDISDNLDVLVVDTAAGIGDSVVSFVRAAQEVLLVVCDEPTS
ITDAYALIKLLNRDHGMTRFRVLANMAHSPQEGRNLFAKLTKVTDRFLDV
ALQYVGVIPYDESVRKAVQKQRAVYEAFPRSKASLAFKAVAQKVDSWPLP
ANPRGHLEFFVERLVQHP
Ligand information
Ligand IDACP
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyUFZTZBNSLXELAL-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC11 H18 N5 O12 P3
NamePHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
ChEMBLCHEMBL133463
DrugBankDB03909
ZINCZINC000008295124
PDB chain8p53 Chain B Residue 302 [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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PDB8p53 Structures of the P. aeruginosa FleQ-FleN master regulators reveal large-scale conformational switching in motility and biofilm control.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		G21 G23 K24 T25 N26 N181 M182 D217
Binding residue
(residue number reindexed from 1)		G15 G17 K18 T19 N20 N175 M176 D211
Annotation score3
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:8p53, PDBe:8p53, PDBj:8p53
PDBsum8p53
PubMed38051770
UniProtG3XD64|FLEN_PSEAE Antiactivator FleN (Gene Name=fleN)

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