Chlorine in PDB 2w6n: 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: 2w6n 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 / 1.87
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	84.140, 105.937, 122.454, 90.00, 90.00, 90.00
R / Rfree (%)	17.5 / 21.7

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 2w6n). 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: 2w6n:
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:Cl1447 b:17.5 occ:1.00 O A:HOH2052 3.1 28.6 1.0 NE A:ARG292 3.3 19.5 1.0 O A:HOH2442 3.3 17.0 1.0 N A:VAL295 3.4 15.6 1.0 NE2 A:GLN294 3.5 17.7 1.0 NH2 A:ARG292 3.5 20.5 1.0 CB A:GLN294 3.6 15.4 1.0 CA A:GLN294 3.6 15.8 1.0 CG2 A:VAL295 3.7 15.6 1.0 CG A:GLN294 3.7 16.2 1.0 CZ A:ARG292 3.8 20.1 1.0 CB A:TYR82 4.0 15.1 1.0 C A:GLN294 4.0 15.7 1.0 CD A:GLN294 4.1 16.9 1.0 O A:HOH2050 4.2 45.0 1.0 CB A:VAL295 4.2 15.4 1.0 CG A:TYR82 4.2 15.8 1.0 CD A:ARG292 4.4 19.2 1.0 CA A:VAL295 4.4 15.3 1.0 OE2 A:GLU296 4.4 16.1 1.0 CD2 A:TYR82 4.7 15.7 1.0 O A:HOH2475 4.7 28.9 1.0 CD1 A:TYR82 4.7 15.1 1.0 O A:ILE293 4.8 16.3 1.0 N A:GLN294 4.9 15.2 1.0 CG A:ARG292 5.0 18.5 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:24.4 occ:1.00 NH1 B:ARG292 2.8 29.9 1.0 O B:HOH2190 3.1 38.7 1.0 O B:HOH2307 3.2 21.8 1.0 N B:VAL295 3.3 16.3 1.0 CA B:GLN294 3.5 17.5 1.0 CZ B:ARG292 3.6 26.9 1.0 CB B:GLN294 3.7 17.6 1.0 CG2 B:VAL295 3.7 15.4 1.0 CG B:GLN294 3.8 19.6 1.0 NH2 B:ARG292 3.8 27.9 1.0 C B:GLN294 3.9 16.9 1.0 CB B:TYR82 4.1 16.3 1.0 CB B:VAL295 4.2 15.8 1.0 CG B:TYR82 4.2 16.3 1.0 O B:HOH2347 4.3 29.7 1.0 CA B:VAL295 4.3 16.0 1.0 OE2 B:GLU296 4.5 15.6 1.0 O B:ILE293 4.5 16.8 1.0 CD1 B:TYR82 4.6 17.9 1.0 CD2 B:TYR82 4.6 16.5 1.0 CD B:GLN294 4.7 19.7 1.0 NE B:ARG292 4.7 26.6 1.0 OE1 B:GLN294 4.8 25.3 1.0 N B:GLN294 4.8 17.1 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