Chlorine in PDB 2w6q: Crystal Structure of Biotin Carboxylase From E. Coli in Complex with the Triazine-2,4-Diamine Fragment

All present enzymatic activity of Crystal Structure of Biotin Carboxylase From E. Coli in Complex with the Triazine-2,4-Diamine Fragment:
6.3.4.14; 6.4.1.2;

The structure of Crystal Structure of Biotin Carboxylase From E. Coli in Complex with the Triazine-2,4-Diamine Fragment, PDB code: 2w6q was solved by I.Mochalkin, J.R.Miller, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	16.00 / 2.05
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	83.996, 105.573, 122.045, 90.00, 90.00, 90.00
R / Rfree (%)	18.4 / 22.4

The binding sites of Chlorine atom in the Crystal Structure of Biotin Carboxylase From E. Coli in Complex with the Triazine-2,4-Diamine Fragment (pdb code 2w6q). 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 Biotin Carboxylase From E. Coli in Complex with the Triazine-2,4-Diamine Fragment, PDB code: 2w6q:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Biotin Carboxylase From E. Coli in Complex with the Triazine-2,4-Diamine Fragment


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 Biotin Carboxylase From E. Coli in Complex with the Triazine-2,4-Diamine Fragment within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1448 b:25.9 occ:1.00 O A:HOH2057 3.2 43.1 1.0 O A:HOH2274 3.3 22.9 1.0 N A:VAL295 3.4 22.9 1.0 NE A:ARG292 3.4 27.6 1.0 NH2 A:ARG292 3.5 28.3 1.0 CG2 A:VAL295 3.6 23.1 1.0 NE2 A:GLN294 3.6 29.1 1.0 CB A:GLN294 3.7 24.5 1.0 CA A:GLN294 3.7 24.1 1.0 CG A:GLN294 3.7 25.9 1.0 CZ A:ARG292 3.9 28.5 1.0 CB A:TYR82 3.9 19.8 1.0 C A:GLN294 4.1 23.4 1.0 CB A:VAL295 4.1 22.1 1.0 CD A:GLN294 4.2 27.4 1.0 CG A:TYR82 4.2 19.3 1.0 CA A:VAL295 4.3 22.2 1.0 CD A:ARG292 4.5 26.1 1.0 OE2 A:GLU296 4.5 21.8 1.0 CD1 A:TYR82 4.7 19.4 1.0 CD2 A:TYR82 4.7 18.6 1.0 O A:ILE293 4.7 23.9 1.0 N A:GLN294 5.0 24.0 1.0 O A:HOH2166 5.0 38.8 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Biotin Carboxylase From E. Coli in Complex with the Triazine-2,4-Diamine Fragment


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 Biotin Carboxylase From E. Coli in Complex with the Triazine-2,4-Diamine Fragment within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1447 b:34.2 occ:1.00 NH1 B:ARG292 2.7 22.6 1.0 O B:HOH2176 2.9 20.9 1.0 N B:VAL295 3.2 16.9 1.0 CG2 B:VAL295 3.4 15.6 1.0 CZ B:ARG292 3.5 22.7 1.0 NH2 B:ARG292 3.6 22.9 1.0 CA B:GLN294 3.7 18.5 1.0 CB B:GLN294 3.8 19.0 1.0 CG B:GLN294 3.9 20.7 1.0 CB B:VAL295 3.9 16.3 1.0 C B:GLN294 4.0 17.6 1.0 CB B:TYR82 4.1 14.8 1.0 CA B:VAL295 4.2 16.3 1.0 O B:HOH2209 4.2 45.0 1.0 CG B:TYR82 4.2 14.2 1.0 OE2 B:GLU296 4.4 17.5 1.0 O B:ILE293 4.6 18.2 1.0 CD2 B:TYR82 4.6 13.3 1.0 NE B:ARG292 4.6 21.4 1.0 CD1 B:TYR82 4.6 13.7 1.0 OE1 B:GLN294 4.7 26.2 1.0 CD B:GLN294 4.7 22.0 1.0 N B:GLN294 4.9 18.4 1.0

I.Mochalkin, J.R.Miller, L.S.Narasimhan, V.Thanabal, P.Erdman, P.Cox, J.V.Prasad, S.Lightle, M.Huband, K.Stover. Discovery of Antibacterial Biotin Carboxylase Inhibitors By Virtual Screening and Fragment-Based Approaches. Acs Chem.Biol. V. 4 473 2009.
ISSN: ISSN 1554-8929
PubMed: 19413326
DOI: 10.1021/CB9000102