Zinc in PDB 5evb: Crystal Structure of the Metallo-Beta-Lactamase L1 in Complex with the Bisthiazolidine Inhibitor D-CS319

All present enzymatic activity of Crystal Structure of the Metallo-Beta-Lactamase L1 in Complex with the Bisthiazolidine Inhibitor D-CS319:
3.5.2.6;

The structure of Crystal Structure of the Metallo-Beta-Lactamase L1 in Complex with the Bisthiazolidine Inhibitor D-CS319, PDB code: 5evb was solved by P.Hinchliffe, J.Spencer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.97 / 1.84
Space group	P 64 2 2
Cell size a, b, c (Å), α, β, γ (°)	104.957, 104.957, 98.828, 90.00, 90.00, 120.00
R / Rfree (%)	14.8 / 19.5

The binding sites of Zinc atom in the Crystal Structure of the Metallo-Beta-Lactamase L1 in Complex with the Bisthiazolidine Inhibitor D-CS319 (pdb code 5evb). 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 the Metallo-Beta-Lactamase L1 in Complex with the Bisthiazolidine Inhibitor D-CS319, PDB code: 5evb:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of the Metallo-Beta-Lactamase L1 in Complex with the Bisthiazolidine Inhibitor D-CS319


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 the Metallo-Beta-Lactamase L1 in Complex with the Bisthiazolidine Inhibitor D-CS319 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn401 b:16.5 occ:1.00 ND1 A:HIS118 2.1 12.5 1.0 NE2 A:HIS116 2.1 12.9 1.0 NE2 A:HIS196 2.1 12.6 1.0 SAC A:3R9403 2.4 28.8 0.8 CD2 A:HIS196 2.9 13.4 1.0 CE1 A:HIS118 3.0 14.9 1.0 CD2 A:HIS116 3.0 9.6 1.0 CE1 A:HIS116 3.0 13.5 1.0 CG A:HIS118 3.1 14.5 1.0 CE1 A:HIS196 3.2 16.1 1.0 SAG A:3R9403 3.2 29.7 0.8 CB A:HIS118 3.5 12.0 1.0 CAD A:3R9403 3.5 30.2 0.8 O A:HOH605 3.7 41.2 1.0 ZN A:ZN402 3.9 22.1 1.0 CAJ A:3R9403 4.0 35.1 0.8 ND1 A:HIS116 4.1 13.3 1.0 CG A:HIS116 4.1 12.0 1.0 CG A:HIS196 4.1 11.5 1.0 NE2 A:HIS118 4.1 11.3 1.0 CAF A:3R9403 4.1 38.4 0.8 CD2 A:HIS118 4.2 11.2 1.0 ND1 A:HIS196 4.2 12.6 1.0 CD2 A:HIS121 4.3 16.1 1.0 OD1 A:ASP120 4.3 20.6 1.0 NE2 A:HIS121 4.5 16.9 1.0 O A:HOH588 4.9 40.2 1.0 CA A:HIS118 4.9 10.1 1.0 CG2 A:THR197 5.0 8.6 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of the Metallo-Beta-Lactamase L1 in Complex with the Bisthiazolidine Inhibitor D-CS319


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 the Metallo-Beta-Lactamase L1 in Complex with the Bisthiazolidine Inhibitor D-CS319 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn402 b:22.1 occ:1.00 NE2 A:HIS121 2.0 16.9 1.0 SAC A:3R9403 2.0 28.8 0.8 NE2 A:HIS263 2.1 16.1 1.0 OD2 A:ASP120 2.1 21.0 1.0 O A:HOH605 2.6 41.2 1.0 CG A:ASP120 2.8 20.0 1.0 CE1 A:HIS121 2.9 20.2 1.0 CD2 A:HIS121 3.0 16.1 1.0 CE1 A:HIS263 3.0 15.6 1.0 OD1 A:ASP120 3.0 20.6 1.0 CAD A:3R9403 3.0 30.2 0.8 CD2 A:HIS263 3.1 15.1 1.0 ZN A:ZN401 3.9 16.5 1.0 ND1 A:HIS121 4.0 13.4 1.0 CG A:HIS121 4.0 20.9 1.0 ND1 A:HIS263 4.1 14.6 1.0 CB A:ASP120 4.2 15.7 1.0 CG A:HIS263 4.2 15.7 1.0 CAJ A:3R9403 4.3 35.1 0.8 CE1 A:HIS116 4.3 13.5 1.0 NE2 A:HIS116 4.4 12.9 1.0 O A:HOH597 4.5 31.4 1.0 O A:HOH747 4.6 51.5 1.0 OG A:SER221 4.8 25.4 1.0 O A:HOH631 4.9 29.4 1.0 CZ3 A:TRP39 5.0 18.0 1.0 CH2 A:TRP39 5.0 25.4 1.0

P.Hinchliffe, M.M.Gonzalez, M.F.Mojica, J.M.Gonzalez, V.Castillo, C.Saiz, M.Kosmopoulou, C.L.Tooke, L.I.Llarrull, G.Mahler, R.A.Bonomo, A.J.Vila, J.Spencer. Cross-Class Metallo-Beta-Lactamase Inhibition By Bisthiazolidines Reveals Multiple Binding Modes. Proc.Natl.Acad.Sci.Usa V. 113 E3745 2016.
ISSN: ESSN 1091-6490
PubMed: 27303030
DOI: 10.1073/PNAS.1601368113