Atomistry » Bromine » PDB 4kvh-4my6 » 4kwg
Atomistry »
  Bromine »
    PDB 4kvh-4my6 »
      4kwg »

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

Enzymatic activity of Crystal Structure Analysis of ALDH2+ALDIB13

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

Protein crystallography data

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

Other elements in 4kwg:

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

Sodium (Na) 8 atoms

Bromine Binding Sites:

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 4kwg

Go back to Bromine Binding Sites List in 4kwg
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 4kwg

Go back to Bromine Binding Sites List in 4kwg
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

Reference:

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
Page generated: Sat Dec 12 02:21:04 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy