Chlorine in PDB 6zw2: Crystal Structure of Oxa-10LOOP48 in Complex with Hydrolyzed Meropenem

All present enzymatic activity of Crystal Structure of Oxa-10LOOP48 in Complex with Hydrolyzed Meropenem:
3.5.2.6;

The structure of Crystal Structure of Oxa-10LOOP48 in Complex with Hydrolyzed Meropenem, PDB code: 6zw2 was solved by G.Tassone, F.Di Pisa, M.Benvenuti, F.De Luca, C.Pozzi, S.Mangani, J.D.Docquier, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.45 / 1.75
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.715, 93.744, 126.359, 90, 90, 90
R / Rfree (%)	18 / 22

The binding sites of Chlorine atom in the Crystal Structure of Oxa-10LOOP48 in Complex with Hydrolyzed Meropenem (pdb code 6zw2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Oxa-10LOOP48 in Complex with Hydrolyzed Meropenem, PDB code: 6zw2:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Oxa-10LOOP48 in Complex with Hydrolyzed Meropenem


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Oxa-10LOOP48 in Complex with Hydrolyzed Meropenem within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl409 b:14.6 occ:1.00 O A:HOH576 3.2 15.1 1.0 NH1 A:ARG211 3.3 13.8 1.0 NE2 A:GLN121 3.3 10.9 1.0 NH2 A:ARG211 3.3 12.9 1.0 CZ A:ARG211 3.8 12.1 1.0 CD A:GLN121 4.3 10.5 1.0 OE1 A:GLN121 4.3 10.1 1.0 CD1 A:LEU155 4.4 12.0 1.0 O A:HOH644 4.7 18.8 1.0 CG1 A:VAL117 4.7 11.5 0.3

Chlorine binding site 2 out of 4 in the Crystal Structure of Oxa-10LOOP48 in Complex with Hydrolyzed Meropenem


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Oxa-10LOOP48 in Complex with Hydrolyzed Meropenem within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl410 b:40.5 occ:1.00 NE A:ARG125 3.1 11.4 1.0 O A:HOH701 3.2 27.8 1.0 O A:HOH786 3.4 28.1 1.0 OD2 A:ASP151 3.5 15.5 1.0 CD A:ARG125 3.5 12.2 1.0 CG A:ARG125 3.9 12.1 1.0 CG A:ASP151 4.1 14.9 1.0 CZ A:ARG125 4.2 10.8 1.0 CG2 A:ILE150 4.3 15.6 1.0 NH1 A:ARG125 4.6 11.5 1.0 CB A:ASP151 4.6 12.6 1.0 O A:HOH792 4.6 39.3 1.0 OD1 A:ASP151 4.8 16.7 1.0 O A:HOH709 5.0 39.2 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Oxa-10LOOP48 in Complex with Hydrolyzed Meropenem


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Oxa-10LOOP48 in Complex with Hydrolyzed Meropenem within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:54.7 occ:1.00 O B:HOH596 3.3 34.7 1.0 NH1 B:ARG247 3.5 34.0 1.0 OG1 B:THR206 3.5 24.4 1.0 OG B:SER115 4.0 32.2 1.0 O B:HOH412 4.0 27.5 1.0 CB B:THR206 4.2 24.0 1.0 CA B:GLY207 4.2 21.7 1.0 N B:TYR208 4.2 24.8 1.0 C B:GLY207 4.2 22.1 1.0 NH2 B:ARG247 4.3 35.9 1.0 C B:THR206 4.3 22.5 1.0 N B:GLY207 4.3 23.1 1.0 CZ B:ARG247 4.4 32.9 1.0 O B:THR206 4.4 20.6 1.0 CB B:TYR208 4.4 32.1 1.0 CB B:SER115 4.4 25.6 1.0 OG B:SER67 4.6 26.9 1.0 CB B:SER67 4.7 25.8 1.0 O B:GLY207 4.7 24.4 1.0 O B:HOH517 4.9 36.6 1.0 NZ B:LYS205 4.9 19.5 1.0 CA B:THR206 5.0 23.6 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Oxa-10LOOP48 in Complex with Hydrolyzed Meropenem


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Oxa-10LOOP48 in Complex with Hydrolyzed Meropenem within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl303 b:51.2 occ:1.00 O A:HOH591 3.5 32.1 1.0 O B:HOH448 3.5 45.3 1.0 N B:LYS182 3.7 23.3 1.0 CA B:SER181 4.0 25.4 1.0 CB B:SER181 4.1 21.4 1.0 C B:SER181 4.4 22.5 1.0 CG B:LYS182 4.5 20.7 0.4 CB B:LYS182 4.5 21.3 0.4 OE2 A:GLU183 4.6 24.2 0.5 CB B:LYS182 4.6 24.5 0.6 CA B:LYS182 4.8 22.0 0.4 CA B:LYS182 4.8 23.3 0.6 O B:HOH591 4.9 50.8 1.0

G.Tassone, F.Di Pisa, M.Benvenuti, F.De Luca, C.Pozzi, S.Mangani, J.D.Docquier. Mechanistic Insights Into Carbapenem Hydrolysis By Oxa-48 and the OXA10-Derived Hybrids Oxa-10 LOOP24 and LOOP48 To Be Published.