Chlorine in PDB 7poq: Crystal Structure of Profragilysin-3 (Probft-3) From Bacteroides Fragilis in Complex with Foliosidine in P41212.

The structure of Crystal Structure of Profragilysin-3 (Probft-3) From Bacteroides Fragilis in Complex with Foliosidine in P41212., PDB code: 7poq 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)	79.96 / 1.85
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	83.83, 83.83, 266.32, 90, 90, 90
R / Rfree (%)	19.1 / 20.4

The structure of Crystal Structure of Profragilysin-3 (Probft-3) From Bacteroides Fragilis in Complex with Foliosidine in P41212. also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Profragilysin-3 (Probft-3) From Bacteroides Fragilis in Complex with Foliosidine in P41212. (pdb code 7poq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Profragilysin-3 (Probft-3) From Bacteroides Fragilis in Complex with Foliosidine in P41212., PDB code: 7poq:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Profragilysin-3 (Probft-3) From Bacteroides Fragilis in Complex with Foliosidine in P41212.


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 Foliosidine in P41212. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:40.2 occ:0.88 N A:GLU268 3.0 26.8 1.0 OG1 A:THR267 3.2 27.5 1.0 ND2 A:ASN290 3.2 45.3 1.0 CA A:THR267 3.6 26.9 1.0 C A:7WK402 3.6 45.2 1.0 C A:THR267 3.8 27.0 1.0 CG A:GLU268 3.8 40.4 1.0 CB A:THR267 3.9 27.0 1.0 CB A:GLU268 3.9 31.8 1.0 O1 A:EDO410 3.9 58.6 1.0 CA A:GLU268 4.0 28.0 1.0 CG A:ASN290 4.2 45.0 1.0 O A:HOH742 4.3 50.1 1.0 O A:HOH662 4.3 43.2 1.0 NZ A:LYS292 4.4 61.5 1.0 OD1 A:ASN290 4.5 45.5 1.0 O A:THR266 4.5 28.9 1.0 N A:TYR269 4.7 27.6 1.0 N A:THR267 4.8 27.3 1.0 CD A:LYS292 4.9 54.3 1.0 O A:HOH652 4.9 52.6 1.0 C A:GLU268 4.9 27.8 1.0 O A:7WK402 5.0 44.9 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Profragilysin-3 (Probft-3) From Bacteroides Fragilis in Complex with Foliosidine in P41212.


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 Foliosidine in P41212. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:69.0 occ:0.89 O A:HOH623 3.1 50.4 1.0 O A:HOH510 3.4 32.0 1.0 CE1 A:PHE138 3.8 35.4 1.0 CD2 A:TYR139 3.8 28.1 1.0 CZ A:PHE138 3.9 35.4 1.0 O A:PHE138 4.0 32.3 1.0 CG A:PRO142 4.1 49.9 1.0 CE2 A:TYR139 4.1 28.4 1.0 O A:HOH722 4.3 40.1 1.0 CD1 A:PHE138 4.3 34.5 1.0 CZ2 A:TRP306 4.4 33.2 1.0 CA A:TYR139 4.5 30.2 1.0 CE2 A:PHE138 4.5 35.6 1.0 O A:HOH507 4.6 50.9 1.0 CD A:PRO142 4.7 48.0 1.0 C A:PHE138 4.8 32.2 1.0 CG A:TYR139 4.9 28.0 1.0 CG A:PHE138 4.9 33.4 1.0 CD2 A:PHE138 4.9 34.7 1.0 N A:TYR139 5.0 30.7 1.0 O A:TYR139 5.0 32.5 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Profragilysin-3 (Probft-3) From Bacteroides Fragilis in Complex with Foliosidine in P41212.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Profragilysin-3 (Probft-3) From Bacteroides Fragilis in Complex with Foliosidine in P41212. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:43.7 occ:0.72 N B:GLU268 3.1 35.1 1.0 ND2 B:ASN290 3.1 52.7 1.0 OG1 B:THR267 3.1 34.7 1.0 O B:HOH798 3.1 48.4 1.0 CA B:THR267 3.7 34.1 1.0 C B:7WK402 3.7 47.4 1.0 C B:THR267 3.9 34.7 1.0 CB B:GLU268 3.9 39.4 1.0 CB B:THR267 3.9 34.2 1.0 CG B:GLU268 4.0 48.4 1.0 CA B:GLU268 4.1 36.1 1.0 CG B:ASN290 4.2 51.1 1.0 O B:HOH686 4.2 49.1 1.0 OE1 B:GLU268 4.4 67.3 1.0 OD1 B:ASN290 4.5 52.4 1.0 CD B:GLU268 4.5 62.0 1.0 O B:THR266 4.6 35.4 1.0 N B:TYR269 4.7 35.6 1.0 C B:GLU268 4.9 36.2 1.0 N B:THR267 4.9 33.9 1.0 O B:7WK402 5.0 47.5 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