Fluorine in PDB 7qrc: X-Ray Structure of Trypanosoma Cruzi PEX14 in Complex with A PEX5- PEX14 Ppi Inhibitor

The structure of X-Ray Structure of Trypanosoma Cruzi PEX14 in Complex with A PEX5- PEX14 Ppi Inhibitor, PDB code: 7qrc was solved by V.Napolitano, G.M.Popowicz, M.Dawidowski, G.Dubin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.94 / 2.18
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.538, 25.416, 56.031, 90, 105.56, 90
R / Rfree (%)	27.1 / 28.4

The binding sites of Fluorine atom in the X-Ray Structure of Trypanosoma Cruzi PEX14 in Complex with A PEX5- PEX14 Ppi Inhibitor (pdb code 7qrc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the X-Ray Structure of Trypanosoma Cruzi PEX14 in Complex with A PEX5- PEX14 Ppi Inhibitor, PDB code: 7qrc:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the X-Ray Structure of Trypanosoma Cruzi PEX14 in Complex with A PEX5- PEX14 Ppi Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Structure of Trypanosoma Cruzi PEX14 in Complex with A PEX5- PEX14 Ppi Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F101 b:33.1 occ:1.00 F1 B:ET7101 0.0 33.1 1.0 CAR B:ET7101 1.3 32.0 1.0 CAO B:ET7101 2.4 29.4 1.0 CAQ B:ET7101 2.4 34.7 1.0 CB B:LYS37 3.5 33.1 1.0 CAN B:ET7101 3.6 29.3 1.0 CAP B:ET7101 3.7 34.6 1.0 CD1 B:LEU39 3.7 31.8 1.0 CG B:LYS37 3.7 31.8 1.0 CD2 B:LEU34 3.9 24.8 1.0 CB B:SER12 4.0 36.3 1.0 O B:ARG9 4.1 38.9 1.0 CAM B:ET7101 4.1 31.7 1.0 N B:ALA13 4.1 30.6 1.0 CA B:ALA13 4.4 28.2 1.0 C B:SER12 4.4 31.3 1.0 CD B:LYS37 4.5 34.9 1.0 CB B:ALA13 4.5 29.1 1.0 O B:SER12 4.8 29.7 1.0 CA B:SER12 4.9 35.0 1.0 CA B:LYS37 5.0 36.3 1.0 C B:ARG9 5.0 41.8 1.0

Fluorine binding site 2 out of 2 in the X-Ray Structure of Trypanosoma Cruzi PEX14 in Complex with A PEX5- PEX14 Ppi Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Structure of Trypanosoma Cruzi PEX14 in Complex with A PEX5- PEX14 Ppi Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F102 b:32.0 occ:1.00 F1 A:ET7102 0.0 32.0 1.0 CAR A:ET7102 1.3 31.1 1.0 CAO A:ET7102 2.3 28.9 1.0 CAQ A:ET7102 2.3 33.6 1.0 CB A:LYS37 3.6 33.0 1.0 CAN A:ET7102 3.6 28.8 1.0 CAP A:ET7102 3.6 33.7 1.0 CD1 A:LEU39 3.6 31.3 1.0 CG A:LYS37 3.7 32.3 1.0 CD2 A:LEU34 3.8 24.4 1.0 O A:ARG9 4.0 37.3 1.0 N A:ALA13 4.1 28.7 1.0 CAM A:ET7102 4.1 31.0 1.0 CB A:SER12 4.1 34.2 1.0 CA A:ALA13 4.3 26.6 1.0 C A:SER12 4.4 29.3 1.0 CB A:ALA13 4.4 27.6 1.0 CD A:LYS37 4.4 35.4 1.0 O A:SER12 4.8 27.9 1.0 CA A:SER12 4.9 32.6 1.0 C A:ARG9 4.9 40.2 1.0

V.Napolitano, P.Mroz, M.Marciniak, V.C.Kalel, C.A.Softley, J.D.Janna Olmos, B.G.Tippler, K.Schorpp, S.Rioton, T.Frohlich, O.Plettenburg, K.Hadian, R.Erdmann, M.Sattler, G.M.Popowicz, M.Dawidowski, G.Dubin. Structure-Based Design, Synthesis and Evaluation of A Novel Family of PEX5-PEX14 Interaction Inhibitors Against Trypanosoma. Eur.J.Med.Chem. V. 243 14778 2022.
ISSN: ISSN 0223-5234
PubMed: 36194937
DOI: 10.1016/J.EJMECH.2022.114778