Zinc in PDB 7pou: Crystal Structure of Profragilysin-3 (Probft-3) From Bacteroides Fragilis in Complex with Hesperetin.

The structure of Crystal Structure of Profragilysin-3 (Probft-3) From Bacteroides Fragilis in Complex with Hesperetin., PDB code: 7pou 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)	80.06 / 2.03
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	83.95, 83.95, 266.28, 90, 90, 90
R / Rfree (%)	21.1 / 22.3

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

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


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Profragilysin-3 (Probft-3) From Bacteroides Fragilis in Complex with Hesperetin. within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn401 b:43.3 occ:1.00 OD1 A:ASP194 1.9 68.2 1.0 NE2 A:HIS352 2.0 40.7 1.0 NE2 A:HIS358 2.0 45.5 1.0 NE2 A:HIS348 2.1 38.9 1.0 CG A:ASP194 2.6 68.8 1.0 OD2 A:ASP194 2.7 70.6 1.0 CD2 A:HIS358 3.0 44.3 1.0 CD2 A:HIS348 3.0 36.9 1.0 CD2 A:HIS352 3.0 39.5 1.0 CE1 A:HIS352 3.0 40.5 1.0 CE1 A:HIS358 3.1 45.7 1.0 CE1 A:HIS348 3.1 37.8 1.0 O A:TYR191 3.7 79.6 1.0 CB A:TYR191 3.7 78.3 1.0 CB A:ASP194 4.1 67.5 1.0 CG A:HIS358 4.1 43.8 1.0 CG A:HIS352 4.1 38.4 1.0 ND1 A:HIS352 4.1 40.1 1.0 CG A:HIS348 4.1 35.7 1.0 ND1 A:HIS358 4.2 45.2 1.0 ND1 A:HIS348 4.2 36.9 1.0 CG A:TYR191 4.3 77.5 1.0 CE A:MET366 4.5 34.1 1.0 CD2 A:TYR195 4.5 70.5 1.0 CD1 A:TYR191 4.6 77.7 1.0 C A:TYR191 4.6 79.4 1.0 O A:ASP194 4.7 66.5 1.0 CA A:TYR191 4.7 79.6 1.0 C A:ASP194 4.8 67.0 1.0 CA A:ASP194 4.8 67.7 1.0 OE1 A:GLU349 4.8 37.8 1.0 N A:ASP194 4.9 69.1 1.0 CD2 A:TYR191 5.0 77.6 1.0

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


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of Profragilysin-3 (Probft-3) From Bacteroides Fragilis in Complex with Hesperetin. within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn401 b:41.7 occ:1.00 OD1 B:ASP194 2.0 60.9 1.0 NE2 B:HIS358 2.0 45.5 1.0 NE2 B:HIS352 2.0 39.9 1.0 NE2 B:HIS348 2.0 36.2 1.0 CG B:ASP194 2.7 61.8 1.0 OD2 B:ASP194 2.7 61.8 1.0 CD2 B:HIS358 2.9 44.3 1.0 CD2 B:HIS348 3.0 34.7 1.0 CE1 B:HIS352 3.0 40.0 1.0 CD2 B:HIS352 3.0 39.2 1.0 CE1 B:HIS358 3.0 45.6 1.0 CE1 B:HIS348 3.1 36.3 1.0 CB B:TYR191 3.7 73.8 1.0 O B:TYR191 3.7 76.0 1.0 CG B:HIS358 4.0 44.0 1.0 ND1 B:HIS358 4.1 45.6 1.0 CG B:HIS348 4.1 34.3 1.0 CB B:ASP194 4.1 63.3 1.0 CG B:HIS352 4.1 37.9 1.0 ND1 B:HIS352 4.2 39.4 1.0 ND1 B:HIS348 4.2 36.3 1.0 CG B:TYR191 4.3 73.3 1.0 CE B:MET366 4.5 37.2 1.0 CD2 B:TYR195 4.5 71.6 1.0 CD1 B:TYR191 4.6 73.6 1.0 C B:TYR191 4.6 75.3 1.0 CA B:TYR191 4.7 74.7 1.0 O B:ASP194 4.7 65.3 1.0 C B:ASP194 4.8 65.8 1.0 OE1 B:GLU349 4.8 37.5 1.0 CA B:ASP194 4.8 65.0 1.0 N B:ASP194 4.9 66.3 1.0 CD2 B:TYR191 4.9 73.7 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