Magnesium in PDB 4awy: Crystal Structure of the Mobile Metallo-Beta-Lactamase Aim-1 From Pseudomonas Aeruginosa: Insights Into Antibiotic Binding and the Role of GLN157

The structure of Crystal Structure of the Mobile Metallo-Beta-Lactamase Aim-1 From Pseudomonas Aeruginosa: Insights Into Antibiotic Binding and the Role of GLN157, PDB code: 4awy was solved by H.-K.S.Leiros, P.S.Borra, B.O.Brandsdal, K.S.W.Edvardsen, J.Spencer, T.R.Walsh, O.Samuelsen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.60
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	77.831, 77.831, 239.018, 90.00, 90.00, 120.00
R / Rfree (%)	12.9 / 15.8

The structure of Crystal Structure of the Mobile Metallo-Beta-Lactamase Aim-1 From Pseudomonas Aeruginosa: Insights Into Antibiotic Binding and the Role of GLN157 also contains other interesting chemical elements:

Calcium	(Ca)	1 atom
Zinc	(Zn)	3 atoms

The binding sites of Magnesium atom in the Crystal Structure of the Mobile Metallo-Beta-Lactamase Aim-1 From Pseudomonas Aeruginosa: Insights Into Antibiotic Binding and the Role of GLN157 (pdb code 4awy). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Crystal Structure of the Mobile Metallo-Beta-Lactamase Aim-1 From Pseudomonas Aeruginosa: Insights Into Antibiotic Binding and the Role of GLN157, PDB code: 4awy:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Crystal Structure of the Mobile Metallo-Beta-Lactamase Aim-1 From Pseudomonas Aeruginosa: Insights Into Antibiotic Binding and the Role of GLN157


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of the Mobile Metallo-Beta-Lactamase Aim-1 From Pseudomonas Aeruginosa: Insights Into Antibiotic Binding and the Role of GLN157 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg3230 b:33.4 occ:0.80 O B:PRO89 2.2 8.2 0.5 OE1 B:GLU127 2.3 9.3 0.5 OE1 B:GLU127 2.7 17.5 0.5 O B:PRO89 2.8 14.4 0.5 OG B:SER124 3.1 13.1 0.6 C B:PRO89 3.2 7.4 0.5 CD B:GLU127 3.4 10.6 0.5 N B:GLY92 3.4 9.6 0.5 O B:HOH2077 3.5 48.2 1.0 C B:GLN90 3.5 7.8 0.5 CA B:GLN90 3.6 7.7 0.5 CD B:GLU127 3.6 15.4 0.5 O B:HOH2076 3.7 77.3 1.0 N B:ALA91 3.7 7.4 0.5 N B:GLN90 3.7 8.0 0.5 C B:PRO89 3.8 12.0 0.5 OE2 B:GLU127 3.9 18.8 0.5 CA B:GLY92 3.9 10.2 0.5 CD B:PRO93 3.9 15.0 1.0 O B:GLN90 4.0 8.6 0.5 CB B:SER124 4.0 14.2 0.6 OE2 B:GLU127 4.0 11.2 0.5 N B:GLY92 4.1 10.6 0.5 CA B:GLY92 4.1 11.8 0.5 CB B:SER124 4.2 13.0 0.4 CA B:PRO89 4.2 7.1 0.5 CG B:GLU127 4.4 12.9 0.5 CA B:PRO89 4.4 12.3 0.5 C B:ALA91 4.4 8.0 0.5 CB B:GLU127 4.5 13.5 0.5 O B:HOH2167 4.6 28.6 1.0 O B:THR87 4.6 12.7 0.5 CA B:ALA91 4.7 7.9 0.5 CA B:SER124 4.7 13.5 0.6 O B:THR87 4.7 14.1 0.5 N B:GLN90 4.8 10.9 0.5 CA B:SER124 4.8 12.7 0.4 CB B:GLU127 4.8 14.7 0.5 CG B:GLU127 4.8 15.9 0.5 N B:PRO93 4.8 13.5 1.0 CG B:PRO93 4.9 15.3 1.0 C B:GLN90 4.9 10.3 0.5 C B:GLY92 4.9 11.4 0.5 CA B:GLN90 5.0 10.6 0.5

Magnesium binding site 2 out of 4 in the Crystal Structure of the Mobile Metallo-Beta-Lactamase Aim-1 From Pseudomonas Aeruginosa: Insights Into Antibiotic Binding and the Role of GLN157


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of the Mobile Metallo-Beta-Lactamase Aim-1 From Pseudomonas Aeruginosa: Insights Into Antibiotic Binding and the Role of GLN157 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg3232 b:57.6 occ:1.00 OD1 B:ASN98 2.5 13.9 1.0 O B:HOH2022 2.7 15.7 1.0 O B:HOH2024 2.8 49.4 1.0 ND2 B:ASN98 3.1 14.2 1.0 O B:ALA42 3.2 14.1 1.0 CG B:ASN98 3.2 11.2 1.0 O B:HOH2385 3.3 31.3 1.0 O B:HOH2096 3.9 29.3 1.0 CB B:PRO41 4.0 18.6 1.0 N B:ALA42 4.1 14.5 1.0 C B:ALA42 4.1 13.3 1.0 OE1 B:GLN94 4.2 19.3 1.0 O B:GLN94 4.2 11.5 1.0 CB B:GLN94 4.3 12.9 1.0 O B:HOH2051 4.3 25.3 1.0 CA B:PRO41 4.5 17.1 1.0 CG B:GLN94 4.5 15.7 1.0 CB B:ASN98 4.7 9.6 1.0 CA B:GLN94 4.7 12.6 1.0 C B:PRO41 4.7 16.6 1.0 CD B:GLN94 4.8 14.9 1.0 C B:GLN94 4.8 12.1 1.0 CA B:ALA42 4.8 14.0 1.0 CD B:PRO44 4.9 12.0 1.0 O B:GLY56 4.9 12.0 1.0 O B:HOH2023 5.0 19.3 1.0

Magnesium binding site 3 out of 4 in the Crystal Structure of the Mobile Metallo-Beta-Lactamase Aim-1 From Pseudomonas Aeruginosa: Insights Into Antibiotic Binding and the Role of GLN157


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structure of the Mobile Metallo-Beta-Lactamase Aim-1 From Pseudomonas Aeruginosa: Insights Into Antibiotic Binding and the Role of GLN157 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg3233 b:59.6 occ:0.80 O B:HOH2353 2.7 15.4 1.0 O B:HOH2330 2.9 34.8 1.0 O B:HOH2355 3.3 52.7 1.0 O B:HOH2329 3.5 24.1 1.0 O B:ALA266 3.5 11.3 1.0 CA B:TYR293 3.7 7.9 1.0 N B:TYR293 4.0 8.4 1.0 CB B:TYR293 4.0 8.2 1.0 CD1 B:TYR293 4.1 9.6 1.0 C B:ARG292 4.4 8.7 1.0 O B:ARG292 4.5 9.8 1.0 CG B:TYR293 4.5 7.5 1.0 NH1 B:ARG292 4.6 23.4 1.0 O B:HOH2358 4.6 14.9 1.0 C B:ALA266 4.6 9.9 1.0 O B:HOH2331 4.7 17.6 1.0 CA B:SER267 4.7 9.6 1.0 O B:ALA289 4.8 8.8 1.0 C B:TYR293 4.9 8.2 1.0 CB B:ARG292 4.9 10.5 1.0

Magnesium binding site 4 out of 4 in the Crystal Structure of the Mobile Metallo-Beta-Lactamase Aim-1 From Pseudomonas Aeruginosa: Insights Into Antibiotic Binding and the Role of GLN157


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Crystal Structure of the Mobile Metallo-Beta-Lactamase Aim-1 From Pseudomonas Aeruginosa: Insights Into Antibiotic Binding and the Role of GLN157 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg3234 b:48.7 occ:1.00 O B:HOH2189 2.7 17.9 1.0 NH2 B:ARG148 2.7 27.0 1.0 OD2 B:ASP152 3.0 30.2 1.0 O B:HOH2194 3.0 15.3 1.0 O B:HOH2204 3.1 45.0 1.0 OG1 B:THR145 3.1 13.3 1.0 CG B:ASP152 3.2 17.6 1.0 OD1 B:ASP152 3.4 17.4 1.0 O B:HOH2191 3.6 35.0 1.0 O B:HOH2148 3.8 20.5 1.0 CZ B:ARG148 3.8 25.9 1.0 N B:ASP152 3.8 12.8 1.0 CB B:ASP152 3.9 15.1 1.0 N B:THR145 4.0 13.3 1.0 CB B:ASP144 4.0 17.6 1.0 NH1 B:ARG148 4.1 27.6 1.0 O B:HOH2188 4.1 19.5 1.0 OG1 B:THR154 4.2 13.7 1.0 CB B:THR145 4.3 12.5 1.0 CA B:ASP152 4.5 14.1 1.0 CA B:THR145 4.5 11.9 1.0 C B:ASP144 4.5 14.4 1.0 C B:PRO151 4.5 12.8 1.0 O B:HOH2192 4.6 41.0 1.0 O B:PRO141 4.7 13.6 1.0 CA B:PRO151 4.7 12.4 1.0 O B:HOH2185 4.7 18.6 1.0 CA B:ASP144 4.8 16.2 1.0 NE B:ARG148 4.9 28.9 1.0 O B:HOH2149 5.0 34.4 1.0

H.-K.S.Leiros, P.S.Borra, B.O.Brandsdal, K.S.W.Edvardsen, J.Spencer, T.R.Walsh, O.Samuelsen. Crystal Structure of the Mobile Metallo-Beta-Lactamase Aim-1 From Pseudomonas Aeruginosa: Insights Into Antibiotic Binding and the Role of GLN157 Antimicrob.Agents Chemother. V. 56 4341 2012.
ISSN: ISSN 0066-4804
PubMed: 22664968
DOI: 10.1128/AAC.00448-12