Chlorine in PDB 2w6o: Crystal Structure of Biotin Carboxylase From E. Coli in Complex with 4-Amino-7,7-Dimethyl-7,8-Dihydro- Quinazolinone Fragment

All present enzymatic activity of Crystal Structure of Biotin Carboxylase From E. Coli in Complex with 4-Amino-7,7-Dimethyl-7,8-Dihydro- Quinazolinone Fragment:
6.3.4.14; 6.4.1.2;

The structure of Crystal Structure of Biotin Carboxylase From E. Coli in Complex with 4-Amino-7,7-Dimethyl-7,8-Dihydro- Quinazolinone Fragment, PDB code: 2w6o 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)	15.00 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	68.629, 113.367, 121.737, 90.00, 90.00, 90.00
R / Rfree (%)	23 / 30.8

The binding sites of Chlorine atom in the Crystal Structure of Biotin Carboxylase From E. Coli in Complex with 4-Amino-7,7-Dimethyl-7,8-Dihydro- Quinazolinone Fragment (pdb code 2w6o). 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 4-Amino-7,7-Dimethyl-7,8-Dihydro- Quinazolinone Fragment, PDB code: 2w6o:
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 4-Amino-7,7-Dimethyl-7,8-Dihydro- Quinazolinone 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 4-Amino-7,7-Dimethyl-7,8-Dihydro- Quinazolinone Fragment within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1447 b:41.2 occ:1.00 CG2 A:VAL295 3.1 21.5 1.0 N A:VAL295 3.3 21.9 1.0 NH2 A:ARG292 3.3 28.3 1.0 CB A:VAL295 3.8 21.8 1.0 CZ A:ARG292 4.0 28.1 1.0 CA A:GLN294 4.0 22.8 1.0 CA A:VAL295 4.1 21.7 1.0 NE A:ARG292 4.1 25.4 1.0 C A:GLN294 4.2 22.7 1.0 CB A:GLN294 4.3 23.2 1.0 CG A:TYR82 4.3 19.2 1.0 CB A:TYR82 4.4 19.5 1.0 CG A:GLN294 4.4 24.2 1.0 OE2 A:GLU296 4.6 24.5 1.0 CD1 A:TYR82 4.6 19.3 1.0 CD2 A:TYR82 4.7 19.0 1.0 NH2 A:ARG338 4.8 22.1 1.0 OE1 A:GLN294 4.8 26.6 1.0 O A:ILE293 4.9 22.8 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Biotin Carboxylase From E. Coli in Complex with 4-Amino-7,7-Dimethyl-7,8-Dihydro- Quinazolinone 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 4-Amino-7,7-Dimethyl-7,8-Dihydro- Quinazolinone Fragment within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1448 b:43.6 occ:1.00 NH2 C:ARG292 2.7 32.9 1.0 N C:VAL295 3.2 23.8 1.0 CG2 C:VAL295 3.3 21.1 1.0 CA C:GLN294 3.7 25.3 1.0 CZ C:ARG292 3.7 32.5 1.0 O C:HOH2018 3.8 31.4 1.0 NE C:ARG292 3.8 32.3 1.0 CB C:VAL295 3.9 22.4 1.0 C C:GLN294 3.9 24.6 1.0 CB C:GLN294 4.0 25.8 1.0 CA C:VAL295 4.1 22.8 1.0 CG C:GLN294 4.1 27.3 1.0 CB C:TYR82 4.1 22.3 1.0 OE1 C:GLN294 4.2 30.3 1.0 CG C:TYR82 4.3 23.3 1.0 OE2 C:GLU296 4.4 28.0 1.0 CD C:GLN294 4.4 29.2 1.0 O C:ILE293 4.6 27.5 1.0 CD2 C:TYR82 4.7 23.5 1.0 CD1 C:TYR82 4.8 23.4 1.0 NH1 C:ARG292 4.9 33.4 1.0 N C:GLN294 4.9 26.3 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