Zinc in PDB 4p62: Directed Evolution of A B3 Metallo-Beta-Lactamase Aim-1

The structure of Directed Evolution of A B3 Metallo-Beta-Lactamase Aim-1, PDB code: 4p62 was solved by C.-F.D.Hou, C.Collyer, D.L.Ollis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	66.21 / 1.89
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	76.453, 76.453, 240.270, 90.00, 90.00, 120.00
R / Rfree (%)	17.5 / 20

The binding sites of Zinc atom in the Directed Evolution of A B3 Metallo-Beta-Lactamase Aim-1 (pdb code 4p62). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 3 binding sites of Zinc where determined in the Directed Evolution of A B3 Metallo-Beta-Lactamase Aim-1, PDB code: 4p62:
Jump to Zinc binding site number: 1; 2; 3;

Zinc binding site 1 out of 3 in the Directed Evolution of A B3 Metallo-Beta-Lactamase Aim-1


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Directed Evolution of A B3 Metallo-Beta-Lactamase Aim-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:11.4 occ:1.00 O A:HOH581 1.9 13.7 1.0 NE2 A:HIS104 2.0 10.2 1.0 ND1 A:HIS106 2.1 11.7 1.0 NE2 A:HIS182 2.1 9.6 1.0 CD2 A:HIS182 2.9 9.8 1.0 CE1 A:HIS106 2.9 11.3 1.0 O A:HOH605 2.9 20.6 1.0 CE1 A:HIS104 3.0 9.9 1.0 CD2 A:HIS104 3.0 9.8 1.0 CG A:HIS106 3.1 11.2 1.0 O A:HOH464 3.2 20.9 1.0 CE1 A:HIS182 3.2 9.3 1.0 ZN A:ZN302 3.5 12.5 1.0 CB A:HIS106 3.5 10.5 1.0 ND1 A:HIS104 4.0 10.1 1.0 NE2 A:HIS106 4.1 12.4 1.0 CG A:HIS104 4.1 9.8 1.0 CG A:HIS182 4.2 9.8 1.0 CD2 A:HIS109 4.2 9.8 1.0 CD2 A:HIS106 4.2 11.4 1.0 OD1 A:ASP108 4.2 11.7 1.0 ND1 A:HIS182 4.3 9.8 1.0 NE2 A:HIS109 4.3 9.7 1.0 NE2 A:GLN145 4.3 14.5 1.0 O A:HOH512 4.5 21.2 1.0 OG A:SER207 4.7 10.0 1.0 O A:HOH462 4.8 9.9 1.0 OD2 A:ASP108 4.8 11.1 1.0 CB A:SER207 4.9 10.9 1.0 CG2 A:THR183 4.9 11.2 1.0 CG A:ASP108 5.0 11.7 1.0 CA A:HIS106 5.0 10.4 1.0

Zinc binding site 2 out of 3 in the Directed Evolution of A B3 Metallo-Beta-Lactamase Aim-1


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Directed Evolution of A B3 Metallo-Beta-Lactamase Aim-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn302 b:12.5 occ:1.00 O A:HOH581 1.9 13.7 1.0 NE2 A:HIS250 2.0 11.9 1.0 OD2 A:ASP108 2.0 11.1 1.0 NE2 A:HIS109 2.1 9.7 1.0 O A:HOH605 2.5 20.6 1.0 CG A:ASP108 2.9 11.7 1.0 CD2 A:HIS250 2.9 11.7 1.0 CE1 A:HIS250 3.0 12.3 1.0 CE1 A:HIS109 3.0 9.8 1.0 CD2 A:HIS109 3.0 9.8 1.0 OD1 A:ASP108 3.2 11.7 1.0 ZN A:ZN301 3.5 11.4 1.0 O A:HOH464 3.8 20.9 1.0 ND1 A:HIS250 4.1 12.3 1.0 CG A:HIS250 4.1 12.2 1.0 ND1 A:HIS109 4.1 9.8 1.0 CG A:HIS109 4.1 9.8 1.0 NE2 A:HIS104 4.1 10.2 1.0 CE1 A:HIS104 4.2 9.9 1.0 CB A:ASP108 4.3 11.3 1.0 O A:HOH462 4.3 9.9 1.0 OG A:SER207 4.5 10.0 1.0 CD1 A:ILE58 4.6 13.4 1.0 O A:HOH512 4.7 21.2 1.0 NE2 A:HIS182 4.9 9.6 1.0

Zinc binding site 3 out of 3 in the Directed Evolution of A B3 Metallo-Beta-Lactamase Aim-1


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Directed Evolution of A B3 Metallo-Beta-Lactamase Aim-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn303 b:38.8 occ:1.00 OD1 A:ASP242 2.3 21.6 1.0 O A:HOH408 2.4 26.5 1.0 OD1 A:ASP244 2.7 21.5 1.0 O A:HOH402 2.9 35.1 1.0 CG A:ASP242 3.3 20.7 1.0 OD2 A:ASP242 3.6 23.0 1.0 CG A:ASP244 3.7 19.1 1.0 O1 A:EDO304 3.7 26.7 1.0 OD2 A:ASP244 4.0 19.1 1.0 O A:HOH445 4.2 13.7 1.0 N A:CYS243 4.4 16.6 1.0 CG2 A:THR271 4.5 14.4 1.0 CB A:ASP242 4.6 18.2 1.0 O A:HOH424 4.7 27.8 1.0 O A:CYS243 4.8 21.2 1.0 C A:CYS243 4.8 17.2 1.0 CA A:ASP242 4.8 16.5 1.0 C A:ASP242 4.9 16.4 1.0 N A:ASP244 4.9 15.5 1.0

C.-F.D.Hou, C.Collyer, D.L.Ollis. Directed Evolution of A B3 Metallo-Beta-Lactamase Aim-1 To Be Published.