Bromine in PDB 4kwg: Crystal Structure Analysis of ALDH2+ALDIB13

All present enzymatic activity of Crystal Structure Analysis of ALDH2+ALDIB13:
1.2.1.3;

The structure of Crystal Structure Analysis of ALDH2+ALDIB13, PDB code: 4kwg was solved by T.D.Hurley, A.C.Kimble-Hill, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.39 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	101.506, 176.193, 101.546, 90.00, 94.92, 90.00
R / Rfree (%)	19.3 / 22.9

The structure of Crystal Structure Analysis of ALDH2+ALDIB13 also contains other interesting chemical elements:

Sodium

(Na)

8 atoms

The binding sites of Bromine atom in the Crystal Structure Analysis of ALDH2+ALDIB13 (pdb code 4kwg). 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 Analysis of ALDH2+ALDIB13, PDB code: 4kwg:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure Analysis of ALDH2+ALDIB13


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure Analysis of ALDH2+ALDIB13 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br601 b:58.8 occ:1.00 BR1 A:2AK601 0.0 58.8 1.0 C5 A:2AK601 1.9 54.0 1.0 C4 A:2AK601 2.9 53.5 1.0 C6 A:2AK601 2.9 53.0 1.0 N7 A:2AK601 3.4 53.0 1.0 CD2 A:LEU173 3.5 19.6 1.0 CE A:MET124 3.9 24.2 1.0 CE1 A:PHE459 4.0 22.9 1.0 CD1 A:PHE459 4.0 22.7 1.0 CZ A:PHE170 4.2 22.5 1.0 C3 A:2AK601 4.2 52.9 1.0 CE2 A:PHE170 4.2 22.1 1.0 C1 A:2AK601 4.2 52.8 1.0 CZ2 A:TRP177 4.3 19.7 1.0 CZ A:PHE459 4.4 23.2 1.0 CE1 A:PHE170 4.4 22.1 1.0 CG A:PHE459 4.4 22.1 1.0 SD A:MET124 4.5 24.8 1.0 CD2 A:PHE170 4.5 22.0 1.0 CH2 A:TRP177 4.6 19.9 1.0 CD1 A:PHE170 4.6 21.9 1.0 C8 A:2AK601 4.7 52.8 1.0 CG A:PHE170 4.7 21.6 1.0 CE2 A:PHE459 4.7 23.1 1.0 CD2 A:PHE459 4.7 22.7 1.0 CG A:LEU173 4.7 19.4 1.0 C2 A:2AK601 4.8 53.4 1.0

Bromine binding site 2 out of 2 in the Crystal Structure Analysis of ALDH2+ALDIB13


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure Analysis of ALDH2+ALDIB13 within 5.0Å range: probe atom residue distance (Å) B Occ H:Br601 b:62.9 occ:1.00 BR1 H:2AK601 0.0 62.9 1.0 C5 H:2AK601 1.9 54.7 1.0 C6 H:2AK601 2.9 53.6 1.0 C4 H:2AK601 2.9 53.0 1.0 N7 H:2AK601 3.3 53.9 1.0 CE1 H:PHE459 3.6 22.0 1.0 CE1 H:PHE296 3.7 17.6 1.0 CD1 H:PHE459 3.8 21.9 1.0 C3 H:2AK601 4.2 52.0 1.0 SD H:MET124 4.2 23.5 1.0 C1 H:2AK601 4.2 52.5 1.0 CD1 H:PHE296 4.3 17.5 1.0 CZ H:PHE170 4.4 19.4 1.0 CE2 H:PHE170 4.4 19.2 1.0 CE H:MET124 4.4 23.1 1.0 CZ H:PHE296 4.5 18.0 1.0 O H:ASP457 4.6 17.2 1.0 C8 H:2AK601 4.6 53.3 1.0 CZ H:PHE459 4.7 21.8 1.0 CG1 H:VAL120 4.7 18.5 1.0 C2 H:2AK601 4.8 53.0 1.0 CB H:ASP457 4.8 17.9 1.0 CG H:PHE459 4.9 21.4 1.0

A.C.Kimble-Hill, B.Parajuli, C.H.Chen, D.Mochly-Rosen, T.D.Hurley. Development of Selective Inhibitors For Aldehyde Dehydrogenases Based on Substituted Indole-2,3-Diones. J.Med.Chem. V. 57 714 2014.
ISSN: ISSN 0022-2623
PubMed: 24444054
DOI: 10.1021/JM401377V