Chlorine in PDB 3iog: Crystal Structure of Cpha N220G Mutant with Inhibitor 18

All present enzymatic activity of Crystal Structure of Cpha N220G Mutant with Inhibitor 18:
3.5.2.6;

The structure of Crystal Structure of Cpha N220G Mutant with Inhibitor 18, PDB code: 3iog was solved by H.Delbruck, C.Bebrone, K.M.V.Hoffmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.59 / 1.41
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	42.727, 100.877, 117.559, 90.00, 90.00, 90.00
R / Rfree (%)	14.3 / 15.5

The structure of Crystal Structure of Cpha N220G Mutant with Inhibitor 18 also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Cpha N220G Mutant with Inhibitor 18 (pdb code 3iog). 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 Cpha N220G Mutant with Inhibitor 18, PDB code: 3iog:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Cpha N220G Mutant with Inhibitor 18


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 Cpha N220G Mutant with Inhibitor 18 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl311 b:14.8 occ:0.65 CL1 A:SDF311 0.0 14.8 0.7 C2 A:SDF311 1.8 13.9 0.7 C3 A:SDF311 2.7 17.2 0.7 C1 A:SDF311 2.8 12.0 0.7 C7 A:SDF311 3.1 10.4 0.7 CE1 A:HIS263 3.4 7.7 1.0 CZ2 A:TRP87 3.6 8.2 1.0 CG1 A:VAL67 3.7 11.0 1.0 CH2 A:TRP87 3.7 8.2 1.0 CB A:VAL67 3.7 9.8 1.0 O11 A:SDF311 3.9 8.6 0.7 OD2 A:ASP120 3.9 8.1 1.0 NE2 A:HIS263 3.9 7.5 1.0 ND1 A:HIS263 3.9 7.2 1.0 C4 A:SDF311 4.0 18.6 0.7 C6 A:SDF311 4.1 14.7 0.7 P1 A:SDF311 4.2 9.1 0.7 ZN A:ZN1 4.3 8.1 1.0 CG2 A:VAL67 4.5 12.8 1.0 C5 A:SDF311 4.5 17.4 0.7 S1 A:SDF311 4.5 14.8 0.7 O A:VAL67 4.6 8.4 1.0 CD2 A:HIS263 4.7 6.9 1.0 CG A:HIS263 4.7 6.4 1.0 CG A:ASP120 4.7 7.8 1.0 O A:HOH449 4.8 10.0 0.5 CE2 A:TRP87 4.9 6.7 1.0 CA A:VAL67 4.9 9.9 1.0 O12 A:SDF311 4.9 11.4 0.7 CB A:ASP120 5.0 6.9 1.0 C A:VAL67 5.0 8.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Cpha N220G Mutant with Inhibitor 18


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 Cpha N220G Mutant with Inhibitor 18 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl311 b:25.4 occ:0.65 CL2 A:SDF311 0.0 25.4 0.7 C4 A:SDF311 1.8 18.6 0.7 C3 A:SDF311 2.7 17.2 0.7 C5 A:SDF311 2.8 17.4 0.7 O A:HOH284 3.5 19.6 1.0 O A:THR157 4.0 10.8 1.0 C2 A:SDF311 4.1 13.9 0.7 CD1 A:LEU161 4.1 12.4 1.0 CA A:THR157 4.1 10.4 1.0 C6 A:SDF311 4.1 14.7 0.7 CG A:LEU161 4.3 11.5 1.0 CA A:GLY160 4.4 15.9 1.0 O A:PHE156 4.4 13.2 1.0 O A:HOH414 4.4 24.0 1.0 C A:THR157 4.5 10.7 1.0 O A:HOH454 4.5 34.2 1.0 C1 A:SDF311 4.7 12.0 0.7 CE2 A:PHE156 4.7 20.2 1.0 CG2 A:THR157 4.7 10.6 1.0 N A:GLY160 4.8 15.7 1.0 CD2 A:PHE156 4.8 18.0 1.0 C A:GLY160 4.9 14.4 1.0 CB A:THR157 4.9 9.6 1.0 N A:THR157 4.9 10.9 1.0 N A:LEU161 5.0 11.7 1.0

P.Lassaux, M.Hamel, M.Gulea, H.Delbruck, P.S.Mercuri, L.Horsfall, D.Dehareng, M.Kupper, J.-M.Frere, K.Hoffmann, M.Galleni, C.Bebrone. Mercaptophosphonate Compounds As Broad-Spectrum Inhibitors of the Metallo-Beta-Lactamases J.Med.Chem. V. 53 4862 2010.
ISSN: ISSN 0022-2623
PubMed: 20527888
DOI: 10.1021/JM100213C