Chlorine in PDB 2w6m: Crystal Structure of Biotin Carboxylase From E. Coli in Complex with Amino-Oxazole Fragment Series

All present enzymatic activity of Crystal Structure of Biotin Carboxylase From E. Coli in Complex with Amino-Oxazole Fragment Series:
6.3.4.14; 6.4.1.2;

The structure of Crystal Structure of Biotin Carboxylase From E. Coli in Complex with Amino-Oxazole Fragment Series, PDB code: 2w6m 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)	80.06 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	84.242, 106.197, 122.277, 90.00, 90.00, 90.00
R / Rfree (%)	18.3 / 20.8

The structure of Crystal Structure of Biotin Carboxylase From E. Coli in Complex with Amino-Oxazole Fragment Series also contains other interesting chemical elements:

Bromine

(Br)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Biotin Carboxylase From E. Coli in Complex with Amino-Oxazole Fragment Series (pdb code 2w6m). 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 Amino-Oxazole Fragment Series, PDB code: 2w6m:
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 Amino-Oxazole Fragment Series


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 Amino-Oxazole Fragment Series within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1448 b:16.6 occ:1.00 O A:HOH2156 3.0 27.2 1.0 O A:HOH2327 3.1 16.9 1.0 NE A:ARG292 3.3 23.1 1.0 N A:VAL295 3.4 19.0 1.0 NE2 A:GLN294 3.5 22.6 1.0 CG2 A:VAL295 3.6 19.3 1.0 NH2 A:ARG292 3.6 23.3 1.0 CB A:GLN294 3.6 19.8 1.0 CA A:GLN294 3.7 19.6 1.0 CG A:GLN294 3.7 20.5 1.0 CZ A:ARG292 3.9 23.1 1.0 CB A:TYR82 4.0 17.4 1.0 C A:GLN294 4.1 19.4 1.0 CD A:GLN294 4.1 22.4 1.0 CB A:VAL295 4.1 18.8 1.0 CG A:TYR82 4.2 17.3 1.0 CA A:VAL295 4.3 18.8 1.0 CD A:ARG292 4.4 21.4 1.0 OE2 A:GLU296 4.4 19.8 1.0 O A:HOH2357 4.6 26.2 1.0 CD2 A:TYR82 4.6 16.5 1.0 CD1 A:TYR82 4.7 17.4 1.0 O A:ILE293 4.8 20.0 1.0 N A:GLN294 5.0 19.7 1.0 CG A:ARG292 5.0 21.5 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Biotin Carboxylase From E. Coli in Complex with Amino-Oxazole Fragment Series


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 Amino-Oxazole Fragment Series within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1447 b:30.9 occ:1.00 NH1 B:ARG292 2.7 24.1 1.0 O B:HOH2207 3.0 24.1 1.0 N B:VAL295 3.2 20.6 1.0 CZ B:ARG292 3.4 24.7 1.0 CG2 B:VAL295 3.5 20.3 1.0 NH2 B:ARG292 3.5 24.9 1.0 CA B:GLN294 3.7 21.5 1.0 CB B:GLN294 3.9 21.7 1.0 CG B:GLN294 4.0 23.9 1.0 CB B:VAL295 4.0 20.2 1.0 C B:GLN294 4.0 21.0 1.0 CB B:TYR82 4.1 18.3 1.0 CA B:VAL295 4.2 20.4 1.0 CG B:TYR82 4.3 17.9 1.0 O B:HOH2241 4.3 36.8 1.0 OE2 B:GLU296 4.4 20.9 1.0 NE B:ARG292 4.6 24.6 1.0 O B:ILE293 4.6 21.0 1.0 CD2 B:TYR82 4.7 17.3 1.0 OE1 B:GLN294 4.7 29.2 1.0 CD1 B:TYR82 4.7 18.7 1.0 CD B:GLN294 4.7 26.2 1.0 N B:GLN294 5.0 21.1 1.0 NH2 B:ARG338 5.0 20.9 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