Fluorine 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:

Zinc	(Zn)	1 atom
Chlorine	(Cl)	2 atoms

The binding sites of Fluorine 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 Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Profragilysin-3 (Probft-3) From Bacteroides Fragilis in Complex with Flumequine, PDB code: 7pol:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 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 Fluorine with other atoms in the F 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:F402 b:38.5 occ:0.88 FAQ A:7X9402 0.0 38.5 0.9 CAB A:7X9402 1.3 38.4 0.9 CAA A:7X9402 2.3 38.1 0.9 CAC A:7X9402 2.3 39.1 0.9 CB A:ALA293 3.6 41.7 1.0 CAF A:7X9402 3.6 38.3 0.9 CAD A:7X9402 3.6 39.3 0.9 CD1 A:LEU225 3.6 32.4 1.0 ND2 A:ASN290 3.7 46.7 1.0 CE2 A:TYR301 3.7 31.0 1.0 CD2 A:LEU287 3.8 35.8 1.0 CAE A:7X9402 4.1 39.0 0.9 CD2 A:LEU225 4.2 30.8 1.0 CG A:ASN290 4.3 45.1 1.0 CA A:ALA293 4.3 41.6 1.0 CD2 A:TYR301 4.3 30.3 1.0 CG A:LEU225 4.5 31.4 1.0 N A:ALA293 4.5 41.7 1.0 O A:HOH588 4.5 50.2 1.0 CG2 A:ILE223 4.6 30.6 1.0 CZ A:TYR301 4.7 32.3 1.0 CAL A:7X9402 4.7 38.6 0.9 CB A:ASN290 4.7 41.7 1.0 OH A:TYR301 4.7 34.1 1.0 CAG A:7X9402 4.8 39.8 0.9 O A:HOH669 4.8 40.4 1.0 OD1 A:ASN290 4.9 46.2 1.0 OAM A:7X9402 4.9 39.8 0.9

Fluorine binding site 2 out of 4 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 Fluorine with other atoms in the F 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:F403 b:74.7 occ:0.75 FAQ A:7X9403 0.0 74.7 0.8 CAB A:7X9403 1.3 74.8 0.8 CAC A:7X9403 2.3 75.0 0.8 CAA A:7X9403 2.3 74.9 0.8 CAR A:7X9402 3.2 39.2 0.9 OH A:TYR265 3.4 36.0 1.0 CG2 A:VAL263 3.4 28.5 1.0 CAD A:7X9403 3.6 75.3 0.8 CAF A:7X9403 3.6 75.1 0.8 CD2 A:TYR221 3.6 30.8 1.0 CE2 A:TYR221 3.9 31.8 1.0 CAK A:7X9402 4.0 39.6 0.9 CG1 A:ILE223 4.0 31.1 1.0 CD1 A:ILE223 4.1 32.5 1.0 CAE A:7X9403 4.1 75.3 0.8 CE2 A:TYR265 4.1 33.4 1.0 CG1 A:VAL263 4.2 28.4 1.0 CZ A:TYR265 4.2 34.1 1.0 CAL A:7X9402 4.3 38.6 0.9 CG A:TYR221 4.3 29.9 1.0 CB A:VAL263 4.3 28.2 1.0 CAL A:7X9403 4.7 75.2 0.8 CZ A:TYR221 4.7 32.8 1.0 CAG A:7X9403 4.7 75.8 0.8 CB A:TYR221 4.8 28.8 1.0 OAM A:7X9403 4.9 75.8 0.8 NAJ A:7X9402 4.9 39.8 0.9

Fluorine binding site 3 out of 4 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 Fluorine with other atoms in the F binding site number 3 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 B:F401 b:42.3 occ:0.90 FAQ B:7X9401 0.0 42.3 0.9 CAB B:7X9401 1.3 42.2 0.9 CAA B:7X9401 2.4 41.9 0.9 CAC B:7X9401 2.4 42.3 0.9 CB B:ALA293 3.6 42.9 1.0 CD1 B:LEU225 3.6 30.4 1.0 CAF B:7X9401 3.6 42.2 0.9 CAD B:7X9401 3.6 42.5 0.9 ND2 B:ASN290 3.7 46.9 1.0 CE2 B:TYR301 3.7 30.8 1.0 CD2 B:LEU287 3.8 32.5 1.0 CAE B:7X9401 4.1 42.3 0.9 CD2 B:LEU225 4.2 29.7 1.0 CG B:ASN290 4.3 46.8 1.0 CA B:ALA293 4.3 42.9 1.0 CD2 B:TYR301 4.3 29.9 1.0 CG B:LEU225 4.5 29.5 1.0 N B:ALA293 4.5 43.2 1.0 O B:HOH673 4.5 47.1 1.0 CG2 B:ILE223 4.6 27.6 1.0 CZ B:TYR301 4.7 31.4 1.0 CAL B:7X9401 4.7 42.5 0.9 CB B:ASN290 4.7 44.5 1.0 CAG B:7X9401 4.7 43.0 0.9 OH B:TYR301 4.8 32.7 1.0 OD1 B:ASN290 4.8 48.1 1.0 OAM B:7X9401 4.9 43.1 0.9

Fluorine binding site 4 out of 4 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 Fluorine with other atoms in the F binding site number 4 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 B:F402 b:75.0 occ:0.82 FAQ B:7X9402 0.0 75.0 0.8 CAB B:7X9402 1.3 74.8 0.8 CAC B:7X9402 2.3 74.7 0.8 CAA B:7X9402 2.3 74.6 0.8 CAR B:7X9401 3.2 42.9 0.9 OH B:TYR265 3.4 37.6 1.0 CG2 B:VAL263 3.4 27.2 1.0 CAD B:7X9402 3.6 74.8 0.8 CAF B:7X9402 3.6 74.7 0.8 CD2 B:TYR221 3.6 29.8 1.0 CE2 B:TYR221 3.9 30.4 1.0 CG1 B:ILE223 4.0 28.4 1.0 CAK B:7X9401 4.0 42.8 0.9 CD1 B:ILE223 4.1 29.5 1.0 CAE B:7X9402 4.1 74.8 0.8 CE2 B:TYR265 4.1 33.7 1.0 CZ B:TYR265 4.2 35.1 1.0 CG1 B:VAL263 4.2 27.2 1.0 CAL B:7X9401 4.3 42.5 0.9 CG B:TYR221 4.3 28.9 1.0 CB B:VAL263 4.3 26.9 1.0 CAL B:7X9402 4.7 74.9 0.8 CAG B:7X9402 4.7 75.1 0.8 CZ B:TYR221 4.7 31.2 1.0 CB B:TYR221 4.8 28.0 1.0 OAM B:7X9402 4.9 75.0 0.8 NAJ B:7X9401 4.9 42.5 0.9

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