Zinc in PDB 4awz: Aim-1-3MOL. 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 Aim-1-3MOL. Crystal Structure of the Mobile Metallo-Beta-Lactamase Aim-1 From Pseudomonas Aeruginosa: Insights Into Antibiotic Binding and the Role of GLN157, PDB code: 4awz 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 / 1.80
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	79.474, 79.474, 229.266, 90.00, 90.00, 120.00
R / Rfree (%)	13.875 / 17.259

The structure of Aim-1-3MOL. 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:

Magnesium	(Mg)	3 atoms
Calcium	(Ca)	3 atoms

The binding sites of Zinc atom in the Aim-1-3MOL. Crystal Structure of the Mobile Metallo-Beta-Lactamase Aim-1 From Pseudomonas Aeruginosa: Insights Into Antibiotic Binding and the Role of GLN157 (pdb code 4awz). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 6 binding sites of Zinc where determined in the Aim-1-3MOL. Crystal Structure of the Mobile Metallo-Beta-Lactamase Aim-1 From Pseudomonas Aeruginosa: Insights Into Antibiotic Binding and the Role of GLN157, PDB code: 4awz:
Jump to Zinc binding site number: 1; 2; 3; 4; 5; 6;

Zinc binding site 1 out of 6 in the Aim-1-3MOL. 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 Zinc with other atoms in the Zn binding site number 1 of Aim-1-3MOL. 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 A:Zn3230 b:9.5 occ:1.00 O A:HOH4118 2.0 11.3 1.0 NE2 A:HIS196 2.1 5.5 1.0 ND1 A:HIS118 2.1 8.8 1.0 NE2 A:HIS116 2.1 3.7 1.0 O A:HOH4123 2.7 20.1 1.0 CD2 A:HIS196 2.9 7.3 1.0 CD2 A:HIS116 3.0 4.2 1.0 O A:HOH4119 3.0 12.4 1.0 CE1 A:HIS118 3.0 8.0 1.0 CE1 A:HIS116 3.1 4.6 1.0 CG A:HIS118 3.1 6.7 1.0 CE1 A:HIS196 3.2 7.4 1.0 CB A:HIS118 3.5 7.5 1.0 ZN A:ZN3231 3.6 14.0 1.0 O A:HOH4328 3.6 17.7 1.0 CG A:HIS116 4.1 6.5 1.0 OE1 A:GLN157 4.1 12.5 1.0 CG A:HIS196 4.1 7.1 1.0 ND1 A:HIS116 4.1 7.1 1.0 OD1 A:ASP120 4.2 8.0 1.0 NE2 A:HIS118 4.2 6.1 1.0 CD2 A:HIS121 4.2 9.2 1.0 ND1 A:HIS196 4.2 6.5 1.0 CD2 A:HIS118 4.2 8.6 1.0 O A:HOH4126 4.3 28.6 1.0 NE2 A:HIS121 4.4 5.5 1.0 CG2 A:THR197 4.8 8.9 1.0 OG A:SER221 4.9 7.3 1.0 CA A:HIS118 4.9 6.3 1.0 O A:HOH4241 4.9 7.8 1.0 CD A:GLN157 4.9 15.7 1.0 OD2 A:ASP120 4.9 6.6 1.0 CB A:SER221 5.0 7.2 1.0 CG A:ASP120 5.0 6.9 1.0

Zinc binding site 2 out of 6 in the Aim-1-3MOL. 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 Zinc with other atoms in the Zn binding site number 2 of Aim-1-3MOL. 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 A:Zn3231 b:14.0 occ:1.00 NE2 A:HIS121 2.1 5.5 1.0 O A:HOH4118 2.1 11.3 1.0 NE2 A:HIS263 2.1 7.1 1.0 OD2 A:ASP120 2.2 6.6 1.0 O A:HOH4119 2.3 12.4 1.0 CD2 A:HIS121 3.0 9.2 1.0 CG A:ASP120 3.0 6.9 1.0 CD2 A:HIS263 3.0 8.1 1.0 CE1 A:HIS121 3.0 6.5 1.0 CE1 A:HIS263 3.1 8.4 1.0 OD1 A:ASP120 3.3 8.0 1.0 O A:HOH4328 3.4 17.7 1.0 ZN A:ZN3230 3.6 9.5 1.0 O A:HOH4123 3.7 20.1 1.0 CG A:HIS121 4.1 5.0 1.0 NE2 A:HIS116 4.1 3.7 1.0 ND1 A:HIS121 4.1 6.1 1.0 ND1 A:HIS263 4.2 7.4 1.0 CG A:HIS263 4.2 5.0 1.0 O A:HOH4241 4.3 7.8 1.0 CE1 A:HIS116 4.3 4.6 1.0 CB A:ASP120 4.4 5.7 1.0 OG A:SER221 4.5 7.3 1.0 O A:HOH4126 4.6 28.6 1.0 CD1 A:ILE68 4.8 6.7 1.0 NE2 A:HIS196 4.9 5.5 1.0

Zinc binding site 3 out of 6 in the Aim-1-3MOL. 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 Zinc with other atoms in the Zn binding site number 3 of Aim-1-3MOL. 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:Zn3230 b:9.1 occ:1.00 O B:HOH4080 1.9 11.2 1.0 NE2 B:HIS116 2.0 3.8 1.0 ND1 B:HIS118 2.1 6.1 1.0 NE2 B:HIS196 2.1 7.3 1.0 CD2 B:HIS196 2.9 6.5 1.0 CE1 B:HIS118 2.9 6.0 1.0 CD2 B:HIS116 2.9 5.5 1.0 CE1 B:HIS116 3.0 6.5 1.0 O B:HOH4081 3.0 8.1 1.0 O B:HOH4124 3.1 17.0 1.0 CG B:HIS118 3.1 7.6 1.0 CE1 B:HIS196 3.3 8.1 1.0 ZN B:ZN3231 3.5 17.1 1.0 CB B:HIS118 3.6 7.6 1.0 ND1 B:HIS116 4.1 6.7 1.0 CG B:HIS116 4.1 6.1 1.0 CD2 B:HIS121 4.1 8.5 1.0 NE2 B:HIS118 4.1 6.7 1.0 CG B:HIS196 4.1 6.8 1.0 OD1 B:ASP120 4.1 11.2 1.0 CD2 B:HIS118 4.2 8.4 1.0 OE1 B:GLN157 4.2 12.7 1.0 ND1 B:HIS196 4.3 6.5 1.0 NE2 B:HIS121 4.4 8.6 1.0 OG B:SER221 4.9 8.0 1.0 OD2 B:ASP120 4.9 11.5 1.0 CG B:ASP120 5.0 10.8 1.0 CB B:SER221 5.0 9.3 1.0 CA B:HIS118 5.0 8.0 1.0 O B:HOH4125 5.0 30.1 1.0

Zinc binding site 4 out of 6 in the Aim-1-3MOL. 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 Zinc with other atoms in the Zn binding site number 4 of Aim-1-3MOL. 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:Zn3231 b:17.1 occ:1.00 NE2 B:HIS121 2.1 8.6 1.0 NE2 B:HIS263 2.1 10.4 1.0 O B:HOH4080 2.2 11.2 1.0 OD2 B:ASP120 2.2 11.5 1.0 O B:HOH4081 2.3 8.1 1.0 CD2 B:HIS121 2.9 8.5 1.0 CG B:ASP120 3.0 10.8 1.0 CD2 B:HIS263 3.0 10.4 1.0 CE1 B:HIS263 3.1 13.1 1.0 CE1 B:HIS121 3.1 11.0 1.0 OD1 B:ASP120 3.2 11.2 1.0 ZN B:ZN3230 3.5 9.1 1.0 O B:HOH4124 3.8 17.0 1.0 NE2 B:HIS116 4.0 3.8 1.0 CG B:HIS121 4.1 7.6 1.0 ND1 B:HIS121 4.1 7.2 1.0 ND1 B:HIS263 4.1 11.9 1.0 CG B:HIS263 4.2 10.0 1.0 CE1 B:HIS116 4.2 6.5 1.0 CB B:ASP120 4.4 9.3 1.0 OG B:SER221 4.4 8.0 1.0 O B:HOH4169 4.6 10.5 1.0 CD1 B:ILE68 4.8 9.4 1.0 NE2 B:HIS196 4.8 7.3 1.0

Zinc binding site 5 out of 6 in the Aim-1-3MOL. 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 Zinc with other atoms in the Zn binding site number 5 of Aim-1-3MOL. 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 C:Zn3230 b:8.2 occ:1.00 O C:HOH4070 1.9 6.8 1.0 NE2 C:HIS116 2.0 5.1 1.0 NE2 C:HIS196 2.1 5.2 1.0 ND1 C:HIS118 2.2 7.2 1.0 O C:HOH4071 2.9 10.6 1.0 CD2 C:HIS196 2.9 7.8 1.0 CD2 C:HIS116 2.9 5.5 1.0 CE1 C:HIS116 3.0 4.4 1.0 CE1 C:HIS118 3.1 8.5 1.0 CG C:HIS118 3.2 6.6 1.0 CE1 C:HIS196 3.3 9.1 1.0 O C:HOH4118 3.4 19.9 1.0 ZN C:ZN3231 3.4 11.6 1.0 CB C:HIS118 3.5 6.6 1.0 CD2 C:HIS121 4.0 5.1 1.0 ND1 C:HIS116 4.0 6.7 1.0 CG C:HIS116 4.1 7.1 1.0 OD1 C:ASP120 4.1 9.9 1.0 NE2 C:HIS121 4.1 6.0 1.0 CG C:HIS196 4.2 6.1 1.0 OE1 C:GLN157 4.2 12.9 1.0 NE2 C:HIS118 4.2 7.6 1.0 ND1 C:HIS196 4.3 6.9 1.0 CD2 C:HIS118 4.3 6.5 1.0 OD2 C:ASP120 4.7 9.1 1.0 CG C:ASP120 4.8 8.9 1.0 OG C:SER221 4.8 9.7 1.0 O C:HOH4077 4.9 18.2 1.0 CB C:SER221 4.9 8.1 1.0 O C:HOH4161 4.9 12.9 1.0 CA C:HIS118 4.9 6.5 1.0 CG2 C:THR197 5.0 8.4 1.0

Zinc binding site 6 out of 6 in the Aim-1-3MOL. 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 Zinc with other atoms in the Zn binding site number 6 of Aim-1-3MOL. 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 C:Zn3231 b:11.6 occ:1.00 NE2 C:HIS121 2.0 6.0 1.0 O C:HOH4070 2.0 6.8 1.0 OD2 C:ASP120 2.1 9.1 1.0 NE2 C:HIS263 2.1 7.7 1.0 O C:HOH4071 2.3 10.6 1.0 CE1 C:HIS121 2.9 7.0 1.0 CD2 C:HIS121 3.0 5.1 1.0 CG C:ASP120 3.0 8.9 1.0 CD2 C:HIS263 3.0 8.9 1.0 CE1 C:HIS263 3.1 8.8 1.0 OD1 C:ASP120 3.3 9.9 1.0 ZN C:ZN3230 3.4 8.2 1.0 O C:HOH4118 3.8 19.9 1.0 ND1 C:HIS121 4.0 7.5 1.0 NE2 C:HIS116 4.0 5.1 1.0 CG C:HIS121 4.1 5.2 1.0 ND1 C:HIS263 4.2 7.4 1.0 CG C:HIS263 4.2 7.9 1.0 CE1 C:HIS116 4.2 4.4 1.0 O C:HOH4161 4.3 12.9 1.0 CB C:ASP120 4.3 7.6 1.0 OG C:SER221 4.5 9.7 1.0 CD1 C:ILE68 4.7 7.6 1.0 NE2 C:HIS196 4.8 5.2 1.0 O C:HOH4077 5.0 18.2 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