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

Enzymatic activity of 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;

Protein crystallography data

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

Other elements in 2v58:

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

Chlorine (Cl) 2 atoms

Bromine Binding Sites:

The binding sites of Bromine 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 Bromine atom.
In total 4 binding sites of Bromine where determined in the Crystal Structure of Biotin Carboxylase From E.Coli in Complex with Potent Inhibitor 1, PDB code: 2v58:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in 2v58

Go back to Bromine Binding Sites List in 2v58
Bromine binding site 1 out of 4 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 Bromine with other atoms in the Br 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:Br1448

b:28.2
occ:1.00
 BR2 A:LZJ1448 0.0 28.2 1.0
C18 A:LZJ1448 1.9 28.1 1.0
C17 A:LZJ1448 2.8 28.3 1.0
C12 A:LZJ1448 2.9 26.7 1.0
C9 A:LZJ1448 3.2 26.3 1.0
N13 A:LZJ1448 3.4 25.6 1.0
C8 A:LZJ1448 3.4 25.9 1.0
CD2 A:HIS209 3.6 22.6 1.0
CG A:HIS209 3.6 22.1 1.0
CD2 A:LEU278 3.6 23.0 1.0
NE2 A:HIS209 3.9 23.3 1.0
ND1 A:HIS209 3.9 22.9 1.0
C10 A:LZJ1448 4.0 25.8 1.0
CB A:HIS209 4.0 21.4 1.0
CE1 A:HIS209 4.1 23.3 1.0
C16 A:LZJ1448 4.1 28.1 1.0
C14 A:LZJ1448 4.2 28.1 1.0
CD1 A:ILE287 4.2 21.7 1.0
O A:HOH2316 4.3 39.6 1.0
N7 A:LZJ1448 4.4 25.9 1.0
CG2 A:ILE437 4.4 22.4 1.0
CD1 A:ILE437 4.6 22.5 1.0
C15 A:LZJ1448 4.7 28.1 1.0
O A:HOH2200 4.7 34.7 1.0
O A:HOH2172 4.8 17.3 1.0
CA A:HIS209 4.8 21.4 1.0
C5 A:LZJ1448 4.9 25.7 1.0
CG A:LEU278 5.0 22.6 1.0

Bromine binding site 2 out of 4 in 2v58

Go back to Bromine Binding Sites List in 2v58
Bromine binding site 2 out of 4 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 Bromine with other atoms in the Br 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
A:Br1448

b:30.3
occ:1.00
 BR1 A:LZJ1448 0.0 30.3 1.0
C14 A:LZJ1448 1.9 28.1 1.0
C15 A:LZJ1448 2.8 28.1 1.0
C12 A:LZJ1448 2.9 26.7 1.0
C9 A:LZJ1448 3.1 26.3 1.0
O A:HOH2157 3.3 38.6 1.0
C10 A:LZJ1448 3.4 25.8 1.0
CE1 A:HIS236 3.6 27.1 1.0
C8 A:LZJ1448 4.0 25.9 1.0
C16 A:LZJ1448 4.1 28.1 1.0
C18 A:LZJ1448 4.2 28.1 1.0
NE2 A:HIS236 4.4 27.1 1.0
OH A:TYR203 4.4 24.3 1.0
C5 A:LZJ1448 4.4 25.7 1.0
O A:HOH2156 4.4 22.1 1.0
N13 A:LZJ1448 4.5 25.6 1.0
CD1 A:ILE437 4.5 22.5 1.0
SD A:MET169 4.5 37.8 1.0
ND1 A:HIS236 4.6 26.9 1.0
C17 A:LZJ1448 4.7 28.3 1.0
CE1 A:TYR203 4.7 24.0 1.0
N7 A:LZJ1448 4.8 25.9 1.0
CE1 A:HIS438 4.9 23.1 1.0
C4 A:LZJ1448 5.0 26.1 1.0

Bromine binding site 3 out of 4 in 2v58

Go back to Bromine Binding Sites List in 2v58
Bromine binding site 3 out of 4 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 Bromine with other atoms in the Br binding site number 3 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:Br1447

b:30.5
occ:1.00
 BR2 B:LZJ1447 0.0 30.5 1.0
C18 B:LZJ1447 1.9 28.9 1.0
C17 B:LZJ1447 2.8 28.9 1.0
C12 B:LZJ1447 2.9 28.6 1.0
C9 B:LZJ1447 3.1 28.5 1.0
C10 B:LZJ1447 3.4 28.4 1.0
CE1 B:HIS236 3.7 30.3 1.0
CE B:MET169 3.7 50.3 1.0
C8 B:LZJ1447 3.9 28.3 1.0
C16 B:LZJ1447 4.1 29.0 1.0
C14 B:LZJ1447 4.2 29.1 1.0
NE2 B:HIS236 4.3 30.5 1.0
N13 B:LZJ1447 4.4 28.2 1.0
C5 B:LZJ1447 4.4 28.3 1.0
O B:HOH2230 4.5 40.1 1.0
OH B:TYR203 4.5 29.4 1.0
ND1 B:HIS236 4.6 30.5 1.0
CD1 B:ILE437 4.6 25.6 1.0
C15 B:LZJ1447 4.7 29.2 1.0
CE1 B:TYR203 4.7 29.4 1.0
N7 B:LZJ1447 4.7 28.2 1.0
CE1 B:HIS438 4.8 28.6 1.0
C4 B:LZJ1447 4.9 28.3 1.0

Bromine binding site 4 out of 4 in 2v58

Go back to Bromine Binding Sites List in 2v58
Bromine binding site 4 out of 4 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 Bromine with other atoms in the Br binding site number 4 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:Br1447

b:28.6
occ:1.00
 BR1 B:LZJ1447 0.0 28.6 1.0
C14 B:LZJ1447 1.9 29.1 1.0
C15 B:LZJ1447 2.8 29.2 1.0
C12 B:LZJ1447 2.9 28.6 1.0
C9 B:LZJ1447 3.2 28.5 1.0
C8 B:LZJ1447 3.5 28.3 1.0
N13 B:LZJ1447 3.5 28.2 1.0
CD2 B:HIS209 3.6 24.9 1.0
CG B:HIS209 3.6 24.5 1.0
CD2 B:LEU278 3.7 25.9 1.0
NE2 B:HIS209 3.9 25.3 1.0
C10 B:LZJ1447 4.0 28.4 1.0
ND1 B:HIS209 4.0 24.9 1.0
CD1 B:ILE287 4.1 25.7 1.0
CB B:HIS209 4.1 24.1 1.0
C16 B:LZJ1447 4.1 29.0 1.0
CE1 B:HIS209 4.1 25.2 1.0
C18 B:LZJ1447 4.2 28.9 1.0
O B:HOH2042 4.4 40.9 1.0
CG2 B:ILE437 4.4 26.3 1.0
N7 B:LZJ1447 4.4 28.2 1.0
CD1 B:ILE437 4.6 25.6 1.0
C17 B:LZJ1447 4.7 28.9 1.0
O B:HOH2110 4.8 20.2 1.0
C5 B:LZJ1447 4.8 28.3 1.0
CA B:HIS209 4.9 24.0 1.0

Reference:

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
Page generated: Wed Jul 10 18:34:43 2024

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