Bromine 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:

Chlorine

(Cl)

2 atoms

The binding sites of Bromine 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 Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of Biotin Carboxylase From E. Coli in Complex with Amino-Oxazole Fragment Series, PDB code: 2w6m:
Jump to Bromine binding site number: 1; 2;

Bromine 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 Bromine with other atoms in the Br 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:Br1447 b:30.7 occ:1.00 BR1 A:OA11447 0.0 30.7 1.0 C7 A:OA11447 1.9 28.1 1.0 C11 A:OA11447 2.8 27.4 1.0 C3 A:OA11447 2.9 27.2 1.0 OH A:TYR203 3.5 21.8 1.0 O A:HOH2086 3.7 40.5 1.0 CE1 A:TYR203 3.9 21.1 1.0 C8 A:OA11447 3.9 28.1 1.0 O A:HOH2245 4.0 16.6 1.0 CE1 A:HIS438 4.0 22.3 1.0 C1 A:OA11447 4.1 26.8 1.0 CZ A:TYR203 4.2 21.2 1.0 CG2 A:VAL171 4.3 25.7 1.0 O A:HOH2468 4.5 40.6 1.0 C4 A:OA11447 4.5 27.7 1.0 CE A:MET169 4.7 31.0 1.0 O A:HOH2464 4.8 25.8 1.0 NE2 A:HIS438 4.8 21.5 1.0 ND1 A:HIS438 4.8 21.8 1.0 CD1 A:ILE157 4.9 18.4 1.0

Bromine 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 Bromine with other atoms in the Br 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:Br1446 b:60.5 occ:1.00 BR1 B:OA11446 0.0 60.5 1.0 C7 B:OA11446 1.9 60.0 1.0 C11 B:OA11446 2.8 59.7 1.0 C3 B:OA11446 2.9 59.7 1.0 OH B:TYR203 3.4 35.0 1.0 CE1 B:TYR203 3.7 35.0 1.0 C8 B:OA11446 3.9 59.8 1.0 CE1 B:HIS438 4.0 26.9 1.0 CZ B:TYR203 4.0 34.9 1.0 O B:HOH2157 4.0 34.8 1.0 C1 B:OA11446 4.1 59.6 1.0 CG2 B:VAL171 4.5 64.1 1.0 O B:HOH2156 4.5 39.4 1.0 C4 B:OA11446 4.5 59.7 1.0 CE B:MET169 4.7 64.4 1.0 NE2 B:HIS438 4.8 26.8 1.0 CD1 B:ILE157 4.8 47.8 1.0 ND1 B:HIS438 4.9 26.8 1.0 CD1 B:TYR203 5.0 34.9 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