Structural profile of ligand-based inhibition of bacterial FtsZ

Aim. The idea of the study was to compare and generalize RCSB Protein Data Bank ChEMBL data in order establish structural biological relationship experimentaly proved effectors FtsZ with binding sites. Methods. Literature database search. Comparison protein ligand structures. structure modeling, MD, superimposition, etc. Results. experimental protein-ligand complexes structures bacterial were revised. superimposition experinental PDB full-atomic AlphaFold2 models FtsZs confirmed their significant similarity. Three sites identified by alignment. rating based on (RCSB Bank, ChEMBL, DrugBank, BindingDB, PubChem), patente literature information FtsZ-ligand interactions identify perspective main reference compounds. Сonclusions. It identifyd 3 regions FtsZ: I. Nucleotide Binding Domain (Ia. Site GTP/GDP Ib. MB3 site); II. inter-domain cleft (IDC) III. coumarin bindig (4HC = 4-hydroxycoumarin). indicated that benzamide-binding site, located region FtsZ, demonstrate highest site- target-specificity.