Zinc in PDB 4nq6: Bacillus Cereus Zn-Dependent Metallo-Beta-Lactamase at pH 7 Complexed with Compound L-CS319

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

The structure of Bacillus Cereus Zn-Dependent Metallo-Beta-Lactamase at pH 7 Complexed with Compound L-CS319, PDB code: 4nq6 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)	40.09 / 1.80
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	53.084, 61.276, 69.506, 90.00, 93.04, 90.00
R / Rfree (%)	19 / 24.4

The structure of Bacillus Cereus Zn-Dependent Metallo-Beta-Lactamase at pH 7 Complexed with Compound L-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 L-CS319 (pdb code 4nq6). 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 L-CS319, PDB code: 4nq6:
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 L-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 L-CS319 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:21.6 occ:1.00 ND1 A:HIS88 2.1 20.6 1.0 NE2 A:HIS149 2.1 22.2 1.0 NE2 A:HIS86 2.1 20.0 1.0 SAC A:3R9304 2.3 30.8 1.0 CD2 A:HIS86 3.0 19.7 1.0 CE1 A:HIS149 3.1 22.2 1.0 CE1 A:HIS88 3.1 21.6 1.0 CD2 A:HIS149 3.1 18.8 1.0 CG A:HIS88 3.1 24.1 1.0 CE1 A:HIS86 3.1 19.4 1.0 CAD A:3R9304 3.2 37.7 1.0 CB A:HIS88 3.4 24.6 1.0 ZN A:ZN302 3.8 31.1 1.0 CAJ A:3R9304 3.9 46.8 1.0 CB A:CYS168 4.1 22.2 1.0 SG A:CYS168 4.1 23.1 1.0 ND1 A:HIS86 4.2 19.8 1.0 ND1 A:HIS149 4.2 19.6 1.0 NE2 A:HIS88 4.2 23.3 1.0 CG A:HIS86 4.2 17.9 1.0 CG A:HIS149 4.2 20.3 1.0 CD2 A:HIS88 4.2 21.8 1.0 OXT A:3R9304 4.4 33.1 1.0 CG2 A:THR150 4.4 16.9 1.0 N A:3R9304 4.5 49.4 1.0 CA A:HIS88 4.8 24.6 1.0

Zinc binding site 2 out of 2 in the Bacillus Cereus Zn-Dependent Metallo-Beta-Lactamase at pH 7 Complexed with Compound L-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 L-CS319 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn302 b:31.1 occ:1.00 OXT A:3R9304 2.0 33.1 1.0 NE2 A:HIS210 2.1 25.1 1.0 SAC A:3R9304 2.3 30.8 1.0 SG A:CYS168 2.3 23.1 1.0 N A:3R9304 2.7 49.4 1.0 CD2 A:HIS210 2.9 26.4 1.0 C A:3R9304 3.0 41.7 1.0 CB A:CYS168 3.2 22.2 1.0 CE1 A:HIS210 3.2 25.9 1.0 CA A:3R9304 3.4 47.5 1.0 CAM A:3R9304 3.4 50.0 1.0 CAJ A:3R9304 3.6 46.8 1.0 CAD A:3R9304 3.6 37.7 1.0 ZN A:ZN301 3.8 21.6 1.0 OD2 A:ASP90 3.9 42.8 1.0 O A:HOH416 4.1 28.0 1.0 CG A:HIS210 4.1 26.8 1.0 O A:3R9304 4.1 38.0 1.0 NE2 A:HIS149 4.2 22.2 1.0 ND1 A:HIS210 4.2 28.7 1.0 CE1 A:HIS149 4.3 22.2 1.0 SAH A:3R9304 4.3 54.2 1.0 CB A:3R9304 4.4 48.9 1.0 CA A:CYS168 4.5 22.6 1.0 CG A:ASP90 4.7 33.3 1.0 NH1 A:ARG91 4.7 29.3 1.0 CAF A:3R9304 4.7 52.0 1.0 CE1 A:HIS86 4.8 19.4 1.0 NE2 A:HIS86 4.9 20.0 1.0 CB A:ASP90 5.0 31.0 1.0 NE A:ARG91 5.0 24.2 1.0 SAG A:3R9304 5.0 59.1 1.0

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