Chlorine in PDB 2v58: Crystal Structure of Biotin Carboxylase From E.Coli in Complex with Potent Inhibitor 1

All present enzymatic activity of Crystal Structure of Biotin Carboxylase From E.Coli in Complex with Potent Inhibitor 1:
6.3.4.14;

The structure of Crystal Structure of Biotin Carboxylase From E.Coli in Complex with Potent Inhibitor 1, PDB code: 2v58 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)	80.32 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	84.211, 106.609, 122.344, 90.00, 90.00, 90.00
R / Rfree (%)	19.3 / 21.9

The structure of Crystal Structure of Biotin Carboxylase From E.Coli in Complex with Potent Inhibitor 1 also contains other interesting chemical elements:

Bromine

(Br)

4 atoms

The binding sites of Chlorine atom in the Crystal Structure of Biotin Carboxylase From E.Coli in Complex with Potent Inhibitor 1 (pdb code 2v58). 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 Potent Inhibitor 1, PDB code: 2v58:
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 Potent Inhibitor 1


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 Potent Inhibitor 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1449 b:19.5 occ:1.00 O A:HOH2103 3.1 28.8 1.0 O A:HOH2216 3.2 18.0 1.0 NE A:ARG292 3.3 23.0 1.0 N A:VAL295 3.4 20.4 1.0 NH2 A:ARG292 3.4 23.6 1.0 NE2 A:GLN294 3.6 22.6 1.0 CG A:GLN294 3.6 21.5 1.0 CB A:GLN294 3.6 21.1 1.0 CA A:GLN294 3.7 21.0 1.0 CG2 A:VAL295 3.7 20.1 1.0 CZ A:ARG292 3.8 23.5 1.0 O A:HOH2214 3.9 38.7 1.0 CB A:TYR82 4.0 19.2 1.0 C A:GLN294 4.1 20.7 1.0 CD A:GLN294 4.1 22.4 1.0 CG A:TYR82 4.2 19.1 1.0 CB A:VAL295 4.3 20.2 1.0 CD A:ARG292 4.4 22.9 1.0 CA A:VAL295 4.4 20.1 1.0 OE2 A:GLU296 4.5 20.3 1.0 CD2 A:TYR82 4.6 19.0 1.0 O A:HOH2240 4.7 37.4 1.0 CD1 A:TYR82 4.7 19.4 1.0 O A:ILE293 4.8 21.7 1.0 N A:GLN294 4.9 21.2 1.0 CG A:ARG292 5.0 22.7 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Biotin Carboxylase From E.Coli in Complex with Potent Inhibitor 1


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 Potent Inhibitor 1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1448 b:25.9 occ:1.00 NH1 B:ARG292 2.7 29.3 1.0 O B:HOH2138 3.1 31.5 1.0 N B:VAL295 3.3 21.3 1.0 O B:HOH2137 3.5 40.0 1.0 CZ B:ARG292 3.5 28.3 1.0 CG2 B:VAL295 3.6 20.7 1.0 CA B:GLN294 3.6 22.3 1.0 NH2 B:ARG292 3.7 28.2 1.0 CB B:GLN294 3.8 22.4 1.0 CG B:GLN294 4.0 23.5 1.0 C B:GLN294 4.0 21.7 1.0 CB B:VAL295 4.1 21.0 1.0 CB B:TYR82 4.1 21.8 1.0 CG B:TYR82 4.2 22.0 1.0 CA B:VAL295 4.3 20.9 1.0 OE2 B:GLU296 4.4 21.7 1.0 O B:HOH2163 4.4 39.0 1.0 OE1 B:GLN294 4.6 26.7 1.0 O B:ILE293 4.6 22.4 1.0 CD2 B:TYR82 4.6 22.0 1.0 CD1 B:TYR82 4.6 22.4 1.0 CD B:GLN294 4.7 25.0 1.0 NE B:ARG292 4.7 27.9 1.0 N B:GLN294 4.9 22.3 1.0

J.R.Miller, S.Dunham, I.Mochalkin, C.Banotai, M.Bowman, S.Buist, B.Dunkle, D.Hanna, H.J.Harwood, M.D.Huband, A.Karnovsky, M.Kuhn, C.Limberakis, J.Y.Liu, S.Mehrens, W.T.Mueller, L.Narasimhan, A.Ogden, J.Ohren, J.V.Prasad, J.A.Shelly, L.Skerlos, M.Sulavik, V.H.Thomas, S.Vanderroest, L.Wang, Z.Wang, A.Whitton, T.Zhu, C.K.Stover. A Class of Selective Antibacterials Derived From A Protein Kinase Inhibitor Pharmacophore. Proc.Natl.Acad.Sci.Usa V. 106 1737 2009.
ISSN: ISSN 0027-8424
PubMed: 19164768
DOI: 10.1073/PNAS.0811275106