Zinc in PDB 4nq5: Bacillus Cereus Zn-Dependent Metallo-Beta-Lactamase at pH 7 Complexed with Compound CS319

All present enzymatic activity of Bacillus Cereus Zn-Dependent Metallo-Beta-Lactamase at pH 7 Complexed with Compound CS319:
3.5.2.6;

The structure of Bacillus Cereus Zn-Dependent Metallo-Beta-Lactamase at pH 7 Complexed with Compound CS319, PDB code: 4nq5 was solved by J.M.Gonzalez, M.M.Gonzalez, A.J.Vila, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.30 / 2.29
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	53.172, 60.828, 69.410, 90.00, 93.01, 90.00
R / Rfree (%)	19.2 / 25.4

The structure of Bacillus Cereus Zn-Dependent Metallo-Beta-Lactamase at pH 7 Complexed with Compound CS319 also contains other interesting chemical elements:

Potassium

(K)

1 atom

The binding sites of Zinc atom in the Bacillus Cereus Zn-Dependent Metallo-Beta-Lactamase at pH 7 Complexed with Compound CS319 (pdb code 4nq5). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Bacillus Cereus Zn-Dependent Metallo-Beta-Lactamase at pH 7 Complexed with Compound CS319, PDB code: 4nq5:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Bacillus Cereus Zn-Dependent Metallo-Beta-Lactamase at pH 7 Complexed with Compound CS319


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Bacillus Cereus Zn-Dependent Metallo-Beta-Lactamase at pH 7 Complexed with Compound CS319 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:39.2 occ:1.00 NE2 A:HIS86 2.1 37.0 1.0 NE2 A:HIS149 2.1 36.5 1.0 ND1 A:HIS88 2.1 33.8 1.0 S01 A:3C7303 2.4 53.0 1.0 CE1 A:HIS86 3.0 35.9 1.0 CE1 A:HIS88 3.0 32.3 1.0 CD2 A:HIS149 3.0 33.3 1.0 CD2 A:HIS86 3.0 34.7 1.0 CG A:HIS88 3.1 34.6 1.0 CE1 A:HIS149 3.1 35.2 1.0 CB A:HIS88 3.4 33.3 1.0 C02 A:3C7303 3.5 59.6 1.0 ZN A:ZN302 3.8 51.5 1.0 CB A:CYS168 4.0 35.7 1.0 OD1 A:ASP90 4.1 44.6 1.0 ND1 A:HIS86 4.1 34.9 1.0 CG A:HIS86 4.1 34.2 1.0 NE2 A:HIS88 4.1 34.6 1.0 CD2 A:HIS88 4.2 33.6 1.0 ND1 A:HIS149 4.2 34.9 1.0 CG A:HIS149 4.2 32.0 1.0 CG2 A:THR150 4.3 23.0 1.0 SG A:CYS168 4.4 39.5 1.0 C03 A:3C7303 4.7 66.4 1.0 CA A:HIS88 4.8 37.6 1.0 CG A:ASP90 5.0 47.8 1.0 OD2 A:ASP90 5.0 52.6 1.0

Zinc binding site 2 out of 2 in the Bacillus Cereus Zn-Dependent Metallo-Beta-Lactamase at pH 7 Complexed with Compound CS319


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Bacillus Cereus Zn-Dependent Metallo-Beta-Lactamase at pH 7 Complexed with Compound CS319 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn302 b:51.5 occ:1.00 OD2 A:ASP90 2.0 52.6 1.0 NE2 A:HIS210 2.1 46.6 1.0 SG A:CYS168 2.3 39.5 1.0 S01 A:3C7303 2.4 53.0 1.0 CG A:ASP90 2.9 47.8 1.0 CD2 A:HIS210 3.0 42.7 1.0 CE1 A:HIS210 3.2 46.2 1.0 OD1 A:ASP90 3.2 44.6 1.0 CB A:CYS168 3.4 35.7 1.0 C02 A:3C7303 3.8 59.6 1.0 ZN A:ZN301 3.8 39.2 1.0 C03 A:3C7303 3.9 66.4 1.0 NE A:ARG91 3.9 41.8 1.0 NH1 A:ARG91 3.9 45.0 1.0 CG A:HIS210 4.1 41.4 1.0 ND1 A:HIS210 4.2 42.6 1.0 CZ A:ARG91 4.2 43.0 1.0 CB A:ASP90 4.3 43.3 1.0 CE1 A:HIS86 4.3 35.9 1.0 C08 A:3C7303 4.4 73.7 1.0 NE2 A:HIS86 4.5 37.0 1.0 N07 A:3C7303 4.6 72.8 1.0 CA A:CYS168 4.7 36.7 1.0 NE2 A:HIS149 4.7 36.5 1.0 O A:GLY209 4.8 40.1 1.0 CD A:ARG91 4.9 42.6 1.0 C12 A:3C7303 5.0 80.5 1.0

M.M.Gonzalez, J.M.Gonzalez, A.J.Vila. Inhibition of Metallo-Lactamases with Bicyclic Compounds To Be Published.