Chlorine in PDB 2wta: Acinetobacter Baumanii Nicotinamidase Pyrazinamidease

All present enzymatic activity of Acinetobacter Baumanii Nicotinamidase Pyrazinamidease:
3.5.1.19;

The structure of Acinetobacter Baumanii Nicotinamidase Pyrazinamidease, PDB code: 2wta was solved by P.K.Fyfe, V.A.Rao, A.Zemla, S.Cameron, W.N.Hunter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.54 / 1.70
Space group	I 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	50.688, 46.507, 107.602, 90.00, 101.97, 90.00
R / Rfree (%)	14.748 / 17.661

The structure of Acinetobacter Baumanii Nicotinamidase Pyrazinamidease also contains other interesting chemical elements:

Arsenic	(As)	1 atom
Zinc	(Zn)	1 atom

The binding sites of Chlorine atom in the Acinetobacter Baumanii Nicotinamidase Pyrazinamidease (pdb code 2wta). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Acinetobacter Baumanii Nicotinamidase Pyrazinamidease, PDB code: 2wta:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Acinetobacter Baumanii Nicotinamidase Pyrazinamidease


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Acinetobacter Baumanii Nicotinamidase Pyrazinamidease within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1220 b:57.7 occ:1.00 N A:LYS88 3.3 15.5 1.0 O A:HOH2086 3.4 23.9 1.0 O A:HOH2076 3.5 17.6 1.0 CG A:LYS88 3.8 19.8 1.0 CA A:PRO87 3.8 15.7 1.0 C A:PRO87 4.0 15.4 1.0 CB A:LYS88 4.1 17.0 1.0 CB A:PRO87 4.2 16.1 1.0 CA A:LYS88 4.3 16.4 1.0 CB A:ALA65 4.8 18.8 1.0 CD A:LYS88 4.9 23.7 1.0 O A:LYS88 4.9 16.1 1.0

Chlorine binding site 2 out of 3 in the Acinetobacter Baumanii Nicotinamidase Pyrazinamidease


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Acinetobacter Baumanii Nicotinamidase Pyrazinamidease within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1221 b:59.5 occ:1.00 N A:MET134 2.9 18.2 0.2 N A:MET134 2.9 18.5 0.8 O A:HOH2129 3.2 34.7 1.0 O A:THR132 3.3 22.9 1.0 CG A:MET134 3.4 18.0 0.2 CB A:MET134 3.4 17.6 0.2 CB A:MET134 3.7 18.0 0.8 CA A:MET134 3.7 17.5 0.2 CA A:THR133 3.8 19.9 1.0 CA A:MET134 3.8 17.6 0.8 C A:THR133 3.8 18.9 1.0 CG A:MET134 3.9 19.9 0.8 O A:MET134 4.1 16.6 0.8 O A:MET134 4.2 16.8 0.2 C A:THR132 4.3 22.6 1.0 C A:MET134 4.4 16.9 0.8 C A:MET134 4.5 16.9 0.2 N A:THR133 4.5 21.0 1.0 CG2 A:THR133 4.8 21.2 1.0 CB A:THR133 4.8 20.0 1.0 O A:HOH2128 4.8 33.6 1.0 SD A:MET134 4.9 25.1 0.8

Chlorine binding site 3 out of 3 in the Acinetobacter Baumanii Nicotinamidase Pyrazinamidease


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Acinetobacter Baumanii Nicotinamidase Pyrazinamidease within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1222 b:55.2 occ:1.00 N A:HIS95 3.2 14.5 1.0 O A:HOH2099 3.5 17.8 1.0 CA A:THR94 3.8 15.2 1.0 CB A:THR94 3.8 15.3 1.0 CB A:HIS95 3.9 15.5 1.0 C A:THR94 4.0 14.9 1.0 CA A:HIS95 4.2 14.8 1.0 CG2 A:THR94 4.4 16.0 1.0 O A:HOH2093 4.5 36.1 1.0 O A:HOH2043 4.7 38.6 1.0 OG1 A:THR94 5.0 15.2 1.0

P.K.Fyfe, V.A.Rao, A.Zemla, S.Cameron, W.N.Hunter. Specificity and Mechanism of Acinetobacter Baumanii Nicotinamidase: Implications For Activation of the Front-Line Tuberculosis Drug Pyrazinamide. Angew.Chem.Int.Ed.Engl. V. 48 9176 2009.
ISSN: ISSN 1433-7851
PubMed: 19859929
DOI: 10.1002/ANIE.200903407