Magnesium in PDB 6kw1: The Structure of the Metallo-Beta-Lactamase Vim-2 in Complex with A Triazolylthioacetamide 1B

The structure of The Structure of the Metallo-Beta-Lactamase Vim-2 in Complex with A Triazolylthioacetamide 1B, PDB code: 6kw1 was solved by K.W.Yang, Y.Xiang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.19 / 1.78
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	103.759, 79.421, 67.981, 90.00, 130.94, 90.00
R / Rfree (%)	17.7 / 20.6

The structure of The Structure of the Metallo-Beta-Lactamase Vim-2 in Complex with A Triazolylthioacetamide 1B also contains other interesting chemical elements:

Zinc	(Zn)	4 atoms
Chlorine	(Cl)	4 atoms
Sodium	(Na)	4 atoms

The binding sites of Magnesium atom in the The Structure of the Metallo-Beta-Lactamase Vim-2 in Complex with A Triazolylthioacetamide 1B (pdb code 6kw1). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the The Structure of the Metallo-Beta-Lactamase Vim-2 in Complex with A Triazolylthioacetamide 1B, PDB code: 6kw1:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the The Structure of the Metallo-Beta-Lactamase Vim-2 in Complex with A Triazolylthioacetamide 1B


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of The Structure of the Metallo-Beta-Lactamase Vim-2 in Complex with A Triazolylthioacetamide 1B within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg404 b:45.6 occ:1.00 HE A:ARG228 2.5 35.2 1.0 CL A:CL403 2.6 62.6 1.0 HG2 A:GLU225 2.7 17.4 1.0 OE2 A:GLU225 2.8 17.5 1.0 HA3 B:GLY63 2.9 56.2 1.0 O A:HOH558 2.9 14.1 1.0 HB2 A:ARG228 3.0 20.2 1.0 NE A:ARG228 3.2 29.3 1.0 HB2 A:HIS263 3.3 15.8 1.0 HH21 A:ARG228 3.4 49.4 1.0 CG A:GLU225 3.5 14.5 1.0 CD A:GLU225 3.5 14.3 1.0 O A:HIS263 3.7 13.5 1.0 CA B:GLY63 3.8 46.9 1.0 HD2 A:ARG228 3.8 30.3 1.0 HB3 A:HIS263 3.9 15.8 1.0 CB A:ARG228 3.9 16.8 1.0 HG3 A:GLU225 3.9 17.4 1.0 O B:ASP62 4.0 42.6 1.0 NH2 A:ARG228 4.0 41.1 1.0 HB3 A:ARG228 4.0 20.2 1.0 CB A:HIS263 4.0 13.2 1.0 CD A:ARG228 4.0 25.2 1.0 CZ A:ARG228 4.0 31.2 1.0 HA3 A:GLY264 4.2 13.9 1.0 O B:GLY63 4.2 50.9 1.0 HA2 B:GLY63 4.2 56.2 1.0 C A:HIS263 4.2 9.9 1.0 H A:GLU225 4.3 16.5 1.0 C B:GLY63 4.4 38.1 1.0 O A:HOH526 4.4 28.8 1.0 HB3 A:GLU225 4.5 15.5 1.0 CG A:ARG228 4.5 19.9 1.0 CB A:GLU225 4.6 12.9 1.0 C B:ASP62 4.6 37.6 1.0 N B:GLY63 4.6 37.3 1.0 H021 A:9RX406 4.6 32.8 1.0 OE1 A:GLU225 4.7 17.3 1.0 CA A:HIS263 4.8 8.0 1.0 HH22 A:ARG228 4.8 49.4 1.0 H011 A:9RX406 4.8 37.6 1.0 N A:GLY264 4.8 12.7 1.0 HG3 A:ARG228 4.8 23.9 1.0 HD2 A:PRO68 4.9 34.2 1.0 CA A:GLY264 4.9 11.6 1.0 HD3 A:ARG228 4.9 30.3 1.0 H A:ARG228 4.9 22.7 1.0 CA A:ARG228 4.9 17.7 1.0

Magnesium binding site 2 out of 2 in the The Structure of the Metallo-Beta-Lactamase Vim-2 in Complex with A Triazolylthioacetamide 1B


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of The Structure of the Metallo-Beta-Lactamase Vim-2 in Complex with A Triazolylthioacetamide 1B within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg403 b:46.8 occ:1.00 HE B:ARG228 2.5 36.9 1.0 HA3 A:GLY63 2.7 54.9 1.0 HG2 B:GLU225 2.7 18.8 1.0 OE2 B:GLU225 2.7 16.7 1.0 CL A:CL411 2.7 60.5 1.0 HB2 B:ARG228 3.0 21.5 1.0 O B:HOH549 3.0 13.7 1.0 NE B:ARG228 3.3 30.7 1.0 HB2 B:HIS263 3.4 15.6 1.0 CG B:GLU225 3.4 15.6 1.0 CD B:GLU225 3.5 14.7 1.0 HH21 B:ARG228 3.5 46.4 1.0 CA A:GLY63 3.6 45.7 1.0 O B:HIS263 3.7 16.0 1.0 HD2 B:ARG228 3.9 28.5 1.0 CB B:ARG228 3.9 17.9 1.0 HA2 A:GLY63 3.9 54.9 1.0 HG3 B:GLU225 3.9 18.8 1.0 HB3 B:HIS263 4.0 15.6 1.0 O A:GLY63 4.0 47.4 1.0 HB3 B:ARG228 4.0 21.5 1.0 O A:ASP62 4.1 48.0 1.0 CD B:ARG228 4.1 23.7 1.0 CB B:HIS263 4.1 13.0 1.0 NH2 B:ARG228 4.1 38.6 1.0 HA3 B:GLY264 4.1 16.1 1.0 CZ B:ARG228 4.1 31.1 1.0 C A:GLY63 4.2 37.2 1.0 C B:HIS263 4.2 11.5 1.0 O B:HOH520 4.3 29.9 1.0 H B:GLU225 4.3 16.1 1.0 HB3 B:GLU225 4.5 15.8 1.0 N A:GLY63 4.5 36.5 1.0 CG B:ARG228 4.6 19.6 1.0 CB B:GLU225 4.6 13.2 1.0 C A:ASP62 4.6 36.4 1.0 OE1 B:GLU225 4.7 17.9 1.0 H021 B:9RX404 4.7 33.1 1.0 H011 B:9RX404 4.8 37.9 1.0 CA B:HIS263 4.8 10.2 1.0 N B:GLY264 4.8 13.3 1.0 HD2 B:PRO68 4.8 35.1 1.0 HG3 B:ARG228 4.9 23.6 1.0 HH22 B:ARG228 4.9 46.4 1.0 CA B:GLY264 4.9 13.4 1.0 H B:ARG228 4.9 22.5 1.0 CA B:ARG228 4.9 19.6 1.0 HD3 B:ARG228 5.0 28.5 1.0 HA B:ARG228 5.0 23.6 1.0

K.W.Yang, Y.Xiang. The Structure of the Metallo-Beta-Lactamase Vim-2 in Complex with A Triazolylthioacetamide 1B To Be Published.