Magnesium in PDB 5lcf: Vim-2 Metallo-Beta-Lactamase in Complex with 3-Oxo-2- Phenylisoindoline-4-Carboxylic Acid (Compound 30)

The structure of Vim-2 Metallo-Beta-Lactamase in Complex with 3-Oxo-2- Phenylisoindoline-4-Carboxylic Acid (Compound 30), PDB code: 5lcf was solved by G.-B.Li, J.Brem, M.A.Mcdonough, C.J.Schofield, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.06 / 1.86
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	40.460, 65.637, 70.721, 90.00, 90.00, 90.00
R / Rfree (%)	12.7 / 16.4

The structure of Vim-2 Metallo-Beta-Lactamase in Complex with 3-Oxo-2- Phenylisoindoline-4-Carboxylic Acid (Compound 30) also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Magnesium atom in the Vim-2 Metallo-Beta-Lactamase in Complex with 3-Oxo-2- Phenylisoindoline-4-Carboxylic Acid (Compound 30) (pdb code 5lcf). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Vim-2 Metallo-Beta-Lactamase in Complex with 3-Oxo-2- Phenylisoindoline-4-Carboxylic Acid (Compound 30), PDB code: 5lcf:

Magnesium binding site 1 out of 1 in the Vim-2 Metallo-Beta-Lactamase in Complex with 3-Oxo-2- Phenylisoindoline-4-Carboxylic Acid (Compound 30)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Vim-2 Metallo-Beta-Lactamase in Complex with 3-Oxo-2- Phenylisoindoline-4-Carboxylic Acid (Compound 30) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg503 b:30.4 occ:1.00 O A:HOH842 2.2 25.6 1.0 O A:HOH753 4.2 34.7 1.0 O A:HOH828 4.2 31.3 1.0 O A:HOH682 4.3 24.8 1.0 O A:HOH725 4.3 23.9 1.0

G.B.Li, M.I.Abboud, J.Brem, H.Someya, C.T.Lohans, S.Y.Yang, J.Spencer, D.W.Wareham, M.A.Mcdonough, C.J.Schofield. uc(Nmr)-Filtered Virtual Screening Leads to Non-Metal Chelating Metallo-Beta-Lactamase Inhibitors. Chem Sci V. 8 928 2017.
ISSN: ISSN 2041-6520
PubMed: 28451231
DOI: 10.1039/C6SC04524C