Zinc in PDB 8e7r: Crystal Structure of Fosb From Bacillus Cereus with Zinc and Phosphonoacetate

The structure of Crystal Structure of Fosb From Bacillus Cereus with Zinc and Phosphonoacetate, PDB code: 8e7r 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)	46.81 / 1.98
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	64.674, 67.831, 69.738, 90, 90, 90
R / Rfree (%)	16.9 / 22

The structure of Crystal Structure of Fosb From Bacillus Cereus with Zinc and Phosphonoacetate 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 Phosphonoacetate (pdb code 8e7r). 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 Phosphonoacetate, PDB code: 8e7r:
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 Phosphonoacetate


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 Phosphonoacetate within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn207 b:16.4 occ:1.00 O1P A:PAE201 1.9 19.7 1.0 OE1 A:GLU115 2.0 12.2 1.0 NE2 B:HIS7 2.0 11.2 1.0 NE2 A:HIS66 2.0 13.2 1.0 CE1 B:HIS7 2.9 11.5 1.0 CD A:GLU115 3.0 13.1 1.0 CD2 A:HIS66 3.0 12.9 1.0 CE1 A:HIS66 3.0 14.4 1.0 CD2 B:HIS7 3.1 11.4 1.0 P A:PAE201 3.2 23.4 1.0 O1 A:PAE201 3.2 32.1 1.0 OE2 A:GLU115 3.4 13.2 1.0 C1P A:PAE201 3.6 25.4 1.0 OH A:TYR105 3.8 20.2 1.0 C1 A:PAE201 3.9 27.0 1.0 CE2 A:TYR105 4.0 19.1 1.0 O3P A:PAE201 4.0 22.6 1.0 ND1 B:HIS7 4.1 11.7 1.0 O A:HOH309 4.1 16.3 1.0 ND1 A:HIS66 4.1 13.2 1.0 CG A:HIS66 4.2 13.4 1.0 CG B:HIS7 4.2 11.5 1.0 O2P A:PAE201 4.2 22.4 1.0 CG A:GLU115 4.3 12.9 1.0 CZ A:TYR105 4.3 20.1 1.0 CB A:ALA68 4.4 11.9 1.0 CB A:GLU115 4.6 13.2 1.0 CB B:CYS9 4.8 17.8 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 Phosphonoacetate


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 Phosphonoacetate within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn204 b:13.9 occ:1.00 O3P B:PAE201 1.9 19.4 1.0 OE1 B:GLU115 2.0 10.2 1.0 NE2 A:HIS7 2.1 9.0 1.0 NE2 B:HIS66 2.1 13.5 1.0 CE1 A:HIS7 3.0 9.8 1.0 CD2 B:HIS66 3.0 13.3 1.0 CD B:GLU115 3.0 10.9 1.0 CE1 B:HIS66 3.1 13.4 1.0 CD2 A:HIS7 3.2 9.2 1.0 P B:PAE201 3.2 19.8 1.0 O2 B:PAE201 3.3 25.8 1.0 OE2 B:GLU115 3.4 12.7 1.0 C1P B:PAE201 3.7 23.3 1.0 OH B:TYR105 3.9 16.4 1.0 CE1 B:TYR105 4.0 16.1 1.0 C1 B:PAE201 4.0 25.2 1.0 O B:HOH331 4.1 12.8 1.0 O2P B:PAE201 4.1 21.5 1.0 ND1 A:HIS7 4.1 9.5 1.0 CG B:HIS66 4.2 12.4 1.0 ND1 B:HIS66 4.2 13.2 1.0 O1P B:PAE201 4.2 20.3 1.0 CG A:HIS7 4.2 9.5 1.0 CB B:ALA68 4.4 12.6 1.0 CZ B:TYR105 4.4 16.6 1.0 CG B:GLU115 4.4 10.4 1.0 CB B:GLU115 4.6 10.3 1.0 CB A:CYS9 4.8 16.6 1.0 OH B:TYR64 4.9 21.6 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