Magnesium in PDB 3r2u: 2.1 Angstrom Resolution Crystal Structure of Metallo-Beta-Lactamase From Staphylococcus Aureus Subsp. Aureus Col

The structure of 2.1 Angstrom Resolution Crystal Structure of Metallo-Beta-Lactamase From Staphylococcus Aureus Subsp. Aureus Col, PDB code: 3r2u was solved by G.Minasov, Z.Wawrzak, A.Halavaty, L.Shuvalova, I.Dubrovska, J.Winsor, O.Kiryukhina, L.Papazisi, W.F.Anderson, Center For Structural Genomicsof Infectious Diseases (Csgid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.98 / 2.10
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	92.484, 92.484, 385.395, 90.00, 90.00, 90.00
R / Rfree (%)	15.6 / 19.7

The structure of 2.1 Angstrom Resolution Crystal Structure of Metallo-Beta-Lactamase From Staphylococcus Aureus Subsp. Aureus Col also contains other interesting chemical elements:

Iron	(Fe)	4 atoms
Chlorine	(Cl)	1 atom

The binding sites of Magnesium atom in the 2.1 Angstrom Resolution Crystal Structure of Metallo-Beta-Lactamase From Staphylococcus Aureus Subsp. Aureus Col (pdb code 3r2u). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 5 binding sites of Magnesium where determined in the 2.1 Angstrom Resolution Crystal Structure of Metallo-Beta-Lactamase From Staphylococcus Aureus Subsp. Aureus Col, PDB code: 3r2u:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5;

Magnesium binding site 1 out of 5 in the 2.1 Angstrom Resolution Crystal Structure of Metallo-Beta-Lactamase From Staphylococcus Aureus Subsp. Aureus Col


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of 2.1 Angstrom Resolution Crystal Structure of Metallo-Beta-Lactamase From Staphylococcus Aureus Subsp. Aureus Col within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg444 b:41.7 occ:1.00 O B:HOH1057 2.0 20.1 1.0 O B:HOH614 2.1 18.0 1.0 O B:HOH482 2.1 25.1 1.0 O B:HOH510 2.2 21.5 1.0 O B:HOH974 2.2 23.9 1.0 O B:HOH975 2.2 20.2 1.0 O B:HOH555 4.2 28.3 1.0 O B:ASP184 4.2 26.3 1.0 O B:LEU185 4.3 21.8 1.0 O B:LYS183 4.3 26.6 1.0 CL B:CL446 4.5 38.8 1.0 OD1 B:ASP187 4.6 26.9 1.0 NZ B:LYS217 4.6 21.9 1.0 C B:ASP184 4.7 25.0 1.0 CA B:ASP184 5.0 26.7 1.0

Magnesium binding site 2 out of 5 in the 2.1 Angstrom Resolution Crystal Structure of Metallo-Beta-Lactamase From Staphylococcus Aureus Subsp. Aureus Col


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of 2.1 Angstrom Resolution Crystal Structure of Metallo-Beta-Lactamase From Staphylococcus Aureus Subsp. Aureus Col within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg445 b:57.9 occ:1.00 O B:HOH1039 2.1 36.6 1.0 O B:HOH1041 2.3 35.9 1.0 OE2 B:GLU314 2.5 49.4 1.0 O B:HOH1040 2.5 31.2 1.0 OD1 B:ASP338 2.9 52.3 1.0 CG B:ASP338 3.3 39.1 1.0 CD B:GLU314 3.4 42.5 1.0 OD2 B:ASP338 3.5 45.3 1.0 CG B:GLU314 3.6 39.4 1.0 O B:HOH536 3.9 24.4 1.0 CB B:ASP338 4.1 31.4 1.0 CA B:ASP338 4.3 28.4 1.0 O B:ASP338 4.5 27.3 1.0 OE1 B:GLU314 4.6 44.8 1.0 C B:ASP338 4.8 27.5 1.0 O B:HOH722 4.9 27.1 1.0

Magnesium binding site 3 out of 5 in the 2.1 Angstrom Resolution Crystal Structure of Metallo-Beta-Lactamase From Staphylococcus Aureus Subsp. Aureus Col


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of 2.1 Angstrom Resolution Crystal Structure of Metallo-Beta-Lactamase From Staphylococcus Aureus Subsp. Aureus Col within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg444 b:49.2 occ:1.00 O C:HOH554 2.0 32.0 1.0 O C:HOH978 2.0 19.1 0.5 O C:HOH977 2.1 35.5 1.0 O C:HOH473 2.2 26.3 1.0 NE2 C:HIS94 2.2 37.8 1.0 O C:HOH976 2.3 27.2 1.0 CD2 C:HIS94 3.1 34.6 1.0 CE1 C:HIS94 3.3 37.4 1.0 O C:HOH978 3.4 19.3 0.5 O C:HOH503 4.2 25.6 1.0 CG C:HIS94 4.2 33.1 1.0 ND1 C:HIS94 4.3 33.5 1.0 O C:ASN73 4.5 24.1 1.0

Magnesium binding site 4 out of 5 in the 2.1 Angstrom Resolution Crystal Structure of Metallo-Beta-Lactamase From Staphylococcus Aureus Subsp. Aureus Col


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of 2.1 Angstrom Resolution Crystal Structure of Metallo-Beta-Lactamase From Staphylococcus Aureus Subsp. Aureus Col within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg445 b:59.9 occ:1.00 O C:HOH559 1.7 27.2 1.0 O C:HOH1223 2.1 32.8 1.0 O C:HOH1222 2.2 41.6 1.0 O C:HOH1224 2.5 39.8 1.0 NE2 C:HIS288 2.5 57.0 1.0 CD2 C:HIS288 3.4 51.8 1.0 CE1 C:HIS288 3.5 56.6 1.0 CG C:HIS288 4.6 53.2 1.0 ND1 C:HIS288 4.6 56.9 1.0 CA C:GLU290 4.9 49.6 0.5 O C:ILE289 4.9 47.5 0.4 CB C:GLU290 4.9 52.4 0.5 CA C:GLU290 5.0 49.5 0.5

Magnesium binding site 5 out of 5 in the 2.1 Angstrom Resolution Crystal Structure of Metallo-Beta-Lactamase From Staphylococcus Aureus Subsp. Aureus Col


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of 2.1 Angstrom Resolution Crystal Structure of Metallo-Beta-Lactamase From Staphylococcus Aureus Subsp. Aureus Col within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg444 b:47.7 occ:1.00 O D:HOH1031 1.7 30.2 1.0 O D:HOH1030 1.9 33.4 1.0 O D:HOH584 2.3 32.8 1.0 O D:HOH777 2.3 7.7 0.5 NE2 D:HIS288 2.5 28.4 1.0 OE1 D:GLU290 2.8 52.5 1.0 CE1 D:HIS288 3.4 34.0 1.0 CD D:GLU290 3.5 52.0 1.0 CD2 D:HIS288 3.5 29.9 1.0 OE2 D:GLU290 3.5 53.2 1.0 O D:HOH777 3.9 14.9 0.5 O D:HOH516 4.2 29.8 1.0 O D:HOH662 4.6 15.9 0.5 ND1 D:HIS288 4.6 30.4 1.0 CG D:HIS288 4.7 29.7 1.0 CG D:GLU290 5.0 44.0 1.0 O D:HOH1183 5.0 30.1 1.0

G.Minasov, Z.Wawrzak, A.Halavaty, L.Shuvalova, I.Dubrovska, J.Winsor, O.Kiryukhina, L.Papazisi, W.F.Anderson. 2.1 Angstrom Resolution Crystal Structure of Metallo-Beta-Lactamase Family Protein From Staphylococcus Aureus Subsp. Aureus Col To Be Published.