Chlorine in PDB 5o2e: Crystal Structure of Ndm-1 in Complex with Hydrolyzed Cefuroxime - New Refinement

All present enzymatic activity of Crystal Structure of Ndm-1 in Complex with Hydrolyzed Cefuroxime - New Refinement:
3.5.2.6;

The structure of Crystal Structure of Ndm-1 in Complex with Hydrolyzed Cefuroxime - New Refinement, PDB code: 5o2e was solved by J.E.Raczynska, I.G.Shabalin, M.Jaskolski, W.Minor, A.Wlodawer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.36 / 1.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	39.180, 78.890, 133.060, 90.00, 90.00, 90.00
R / Rfree (%)	10.1 / 13.3

The structure of Crystal Structure of Ndm-1 in Complex with Hydrolyzed Cefuroxime - New Refinement also contains other interesting chemical elements:

Zinc

(Zn)

4 atoms

The binding sites of Chlorine atom in the Crystal Structure of Ndm-1 in Complex with Hydrolyzed Cefuroxime - New Refinement (pdb code 5o2e). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Ndm-1 in Complex with Hydrolyzed Cefuroxime - New Refinement, PDB code: 5o2e:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Ndm-1 in Complex with Hydrolyzed Cefuroxime - New Refinement


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 Ndm-1 in Complex with Hydrolyzed Cefuroxime - New Refinement within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:21.0 occ:0.80 CAZ A:3S0304 1.8 16.3 0.9 CAT A:3S0304 2.8 14.5 0.9 O B:HOH722 2.9 28.2 0.5 CAU A:3S0304 3.4 14.9 0.9 CG2 B:THR34 3.7 16.8 1.0 CG2 A:ILE35 3.8 33.1 1.0 CE2 B:PHE70 3.9 19.7 1.0 CZ B:PHE70 3.9 22.0 1.0 CAS A:3S0304 4.1 11.6 0.9 CD1 B:ILE35 4.2 30.9 1.0 SAV A:3S0304 4.4 14.9 0.9 OAY A:3S0304 4.6 11.8 0.9 CAW A:3S0304 4.7 10.7 0.9 CD2 B:PHE70 4.8 16.2 1.0 CE1 B:PHE70 4.8 19.7 1.0 CB A:ILE35 4.8 29.4 1.0 CG1 A:VAL73 4.8 14.9 1.0 CG1 A:ILE35 4.8 28.0 1.0 O B:HOH736 4.9 52.2 1.0 O B:THR34 4.9 20.1 1.0 CA A:GLY219 4.9 14.6 1.0 CG1 B:ILE35 5.0 21.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Ndm-1 in Complex with Hydrolyzed Cefuroxime - New Refinement


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 Ndm-1 in Complex with Hydrolyzed Cefuroxime - New Refinement within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:23.1 occ:0.80 CAZ B:3S0304 1.9 14.2 0.9 CAT B:3S0304 2.8 13.9 0.9 CAU B:3S0304 3.5 15.5 0.9 CG2 A:THR34 3.6 20.9 1.0 CE2 A:PHE70 3.7 23.5 1.0 CZ A:PHE70 3.8 26.8 1.0 CG2 B:ILE35 3.8 25.1 1.0 CAS B:3S0304 4.1 10.5 0.9 CD1 A:ILE35 4.2 40.5 1.0 SAV B:3S0304 4.4 15.2 0.9 O B:HOH682 4.5 33.9 0.5 CD2 A:PHE70 4.6 18.3 1.0 OAX B:3S0304 4.6 10.7 0.9 CE1 A:PHE70 4.7 24.9 1.0 CAW B:3S0304 4.7 10.2 0.9 CB B:ILE35 4.8 18.3 1.0 CG1 B:VAL73 4.8 12.4 1.0 CG1 B:ILE35 4.8 21.4 1.0 CA B:GLY219 4.9 13.5 1.0 NAR B:3S0304 5.0 10.0 0.9

J.E.Raczynska, I.G.Shabalin, W.Minor, A.Wlodawer, M.Jaskolski. A Close Look Onto Structural Models and Primary Ligands of Metallo-Beta-Lactamases. Drug Resist. Updat. V. 40 1 2018.
ISSN: ESSN 1532-2084
PubMed: 30466711
DOI: 10.1016/J.DRUP.2018.08.001