Zinc in PDB 8e7q: Crystal Structure of Fosb From Bacillus Cereus with Zinc and 2- Phosphonopropionic Acid

The structure of Crystal Structure of Fosb From Bacillus Cereus with Zinc and 2- Phosphonopropionic Acid, PDB code: 8e7q was solved by S.Travis, O.V.Tsodikov, S.Garneau-Tsodikova, M.K.Thompson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.83 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	64.314, 68.016, 69.802, 90, 90, 90
R / Rfree (%)	16.9 / 21.9

The structure of Crystal Structure of Fosb From Bacillus Cereus with Zinc and 2- Phosphonopropionic Acid also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Zinc atom in the Crystal Structure of Fosb From Bacillus Cereus with Zinc and 2- Phosphonopropionic Acid (pdb code 8e7q). 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 Fosb From Bacillus Cereus with Zinc and 2- Phosphonopropionic Acid, PDB code: 8e7q:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of Fosb From Bacillus Cereus with Zinc and 2- Phosphonopropionic Acid


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 Fosb From Bacillus Cereus with Zinc and 2- Phosphonopropionic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn203 b:16.2 occ:1.00 O3 A:UXR201 1.9 21.6 1.0 OE1 A:GLU115 1.9 11.9 1.0 NE2 B:HIS7 2.0 12.6 1.0 NE2 A:HIS66 2.1 11.3 1.0 CE1 B:HIS7 2.9 12.1 1.0 CD A:GLU115 3.0 12.3 1.0 CE1 A:HIS66 3.0 11.7 1.0 CD2 A:HIS66 3.1 11.0 1.0 CD2 B:HIS7 3.1 12.2 1.0 P1 A:UXR201 3.2 23.0 1.0 C2 A:UXR201 3.2 25.3 1.0 OE2 A:GLU115 3.4 12.3 1.0 OH A:TYR105 3.8 19.2 1.0 O A:HOH333 4.0 18.6 1.0 CE2 A:TYR105 4.0 18.4 1.0 C1 A:UXR201 4.1 25.1 1.0 O5 A:UXR201 4.1 20.9 1.0 ND1 B:HIS7 4.1 12.3 1.0 ND1 A:HIS66 4.2 11.9 1.0 CG B:HIS7 4.2 11.4 1.0 O2 A:UXR201 4.2 39.1 1.0 O4 A:UXR201 4.2 24.5 1.0 CG A:HIS66 4.2 11.4 1.0 C3 A:UXR201 4.3 28.1 1.0 CG A:GLU115 4.3 12.8 1.0 CZ A:TYR105 4.3 19.6 1.0 CB A:ALA68 4.4 10.3 1.0 CB A:GLU115 4.6 12.4 1.0 CB B:CYS9 4.8 15.0 1.0 OH A:TYR64 4.9 25.5 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Fosb From Bacillus Cereus with Zinc and 2- Phosphonopropionic Acid


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 Fosb From Bacillus Cereus with Zinc and 2- Phosphonopropionic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn202 b:14.3 occ:1.00 O5 B:UXR201 2.0 18.9 1.0 OE1 B:GLU115 2.0 13.3 1.0 NE2 A:HIS7 2.1 9.9 1.0 NE2 B:HIS66 2.1 10.5 1.0 CE1 A:HIS7 2.9 9.8 1.0 CD B:GLU115 3.0 12.1 1.0 CD2 B:HIS66 3.0 10.4 1.0 CE1 B:HIS66 3.1 10.1 1.0 P1 B:UXR201 3.2 18.6 1.0 CD2 A:HIS7 3.2 10.3 1.0 C2 B:UXR201 3.2 24.3 1.0 OE2 B:GLU115 3.4 11.4 1.0 OH B:TYR105 3.8 16.6 1.0 C1 B:UXR201 3.9 25.4 1.0 CE2 B:TYR105 3.9 16.2 1.0 O B:HOH369 4.0 12.7 1.0 O3 B:UXR201 4.1 19.8 1.0 ND1 A:HIS7 4.1 10.4 1.0 CG B:HIS66 4.2 10.2 1.0 ND1 B:HIS66 4.2 10.9 1.0 CG A:HIS7 4.2 10.1 1.0 O4 B:UXR201 4.2 18.8 1.0 CZ B:TYR105 4.3 16.2 1.0 C3 B:UXR201 4.3 26.1 1.0 CB B:ALA68 4.4 10.8 1.0 CG B:GLU115 4.4 11.3 1.0 O1 B:UXR201 4.4 34.1 1.0 CB B:GLU115 4.6 12.0 1.0 CB A:CYS9 4.8 14.6 1.0 OH B:TYR64 4.9 19.4 1.0

S.Travis, K.D.Green, N.Thamban Chandrika, A.H.Pang, P.A.Frantom, O.V.Tsodikov, S.Garneau-Tsodikova, M.K.Thompson. Identification and Analysis of Small Molecule Inhibitors of Fosb From Staphylococcus Aureus. Rsc Med Chem V. 14 947 2023.
ISSN: ESSN 2632-8682
PubMed: 37252104
DOI: 10.1039/D3MD00113J