Chlorine in PDB 7pol: Crystal Structure of Profragilysin-3 (Probft-3) From Bacteroides Fragilis in Complex with Flumequine

The structure of Crystal Structure of Profragilysin-3 (Probft-3) From Bacteroides Fragilis in Complex with Flumequine, PDB code: 7pol was solved by U.Eckhard, T.Guevara, F.X.Gomis-Ruth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	80.15 / 1.95
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	84.02, 84.02, 267.27, 90, 90, 90
R / Rfree (%)	20.1 / 21.5

The structure of Crystal Structure of Profragilysin-3 (Probft-3) From Bacteroides Fragilis in Complex with Flumequine also contains other interesting chemical elements:

Fluorine	(F)	4 atoms
Zinc	(Zn)	1 atom

The binding sites of Chlorine atom in the Crystal Structure of Profragilysin-3 (Probft-3) From Bacteroides Fragilis in Complex with Flumequine (pdb code 7pol). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Profragilysin-3 (Probft-3) From Bacteroides Fragilis in Complex with Flumequine, PDB code: 7pol:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Profragilysin-3 (Probft-3) From Bacteroides Fragilis in Complex with Flumequine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Profragilysin-3 (Probft-3) From Bacteroides Fragilis in Complex with Flumequine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:77.1 occ:1.00 NH1 A:ARG96 3.4 41.6 1.0 NH2 A:ARG96 3.7 40.6 1.0 NZ A:LYS98 3.7 61.2 1.0 NE2 A:GLN72 3.8 52.8 1.0 CZ A:ARG96 4.0 42.1 1.0 CD A:GLN72 4.2 50.2 1.0 CG A:GLN72 4.5 42.0 1.0 CB A:GLN72 4.5 36.0 1.0 O A:GLN72 4.5 34.5 1.0 CE A:MET61 4.9 51.4 1.0 CE A:LYS98 4.9 57.4 1.0 OE1 A:GLN72 5.0 52.8 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Profragilysin-3 (Probft-3) From Bacteroides Fragilis in Complex with Flumequine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Profragilysin-3 (Probft-3) From Bacteroides Fragilis in Complex with Flumequine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:77.4 occ:1.00 O A:HOH721 3.3 59.3 1.0 OH A:TYR123 3.5 36.9 1.0 OD1 A:ASP66 3.7 44.7 1.0 CZ A:PHE114 3.9 30.9 1.0 CD1 A:ILE121 4.3 32.4 1.0 CE1 A:PHE114 4.4 31.5 1.0 O A:HOH516 4.5 48.4 1.0 CZ A:TYR123 4.5 34.5 1.0 CG A:ASP66 4.5 42.5 1.0 CB A:ASP66 4.6 36.2 1.0 CE1 A:TYR123 4.6 33.1 1.0 NH1 A:ARG116 4.7 43.4 1.0 CD2 A:PHE69 4.7 32.7 1.0 CG2 A:ILE121 4.7 29.0 1.0 CD1 A:LEU40 4.7 35.4 1.0 CG A:PHE69 4.8 31.4 1.0

A.Jimenez-Alesanco, U.Eckhard, M.Asencio Del Rio, S.Vega, T.Guevara, A.Velazquez-Campoy, F.X.Gomis-Ruth, O.Abian. Repositioning Small Molecule Drugs As Allosteric Inhibitors of the Bft-3 Toxin From Enterotoxigenic Bacteroides Fragilis. Protein Sci. V. 31 E4427 2022.
ISSN: ESSN 1469-896X
PubMed: 36173175
DOI: 10.1002/PRO.4427