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Potassium in PDB 3szb: Crystal Structure of Human ALDH3A1 Modified with the Beta-Elimination Product of Aldi-1; 1-Phenyl- 2-Propen-1-One

Enzymatic activity of Crystal Structure of Human ALDH3A1 Modified with the Beta-Elimination Product of Aldi-1; 1-Phenyl- 2-Propen-1-One

All present enzymatic activity of Crystal Structure of Human ALDH3A1 Modified with the Beta-Elimination Product of Aldi-1; 1-Phenyl- 2-Propen-1-One:
1.2.1.5;

Protein crystallography data

The structure of Crystal Structure of Human ALDH3A1 Modified with the Beta-Elimination Product of Aldi-1; 1-Phenyl- 2-Propen-1-One, PDB code: 3szb was solved by M.Khanna, T.D.Hurley, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 1.51
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 61.377, 85.727, 169.555, 90.00, 90.00, 90.00
R / Rfree (%) 17.9 / 20.2

Potassium Binding Sites:

The binding sites of Potassium atom in the Crystal Structure of Human ALDH3A1 Modified with the Beta-Elimination Product of Aldi-1; 1-Phenyl- 2-Propen-1-One (pdb code 3szb). This binding sites where shown within 5.0 Angstroms radius around Potassium atom.
In total 4 binding sites of Potassium where determined in the Crystal Structure of Human ALDH3A1 Modified with the Beta-Elimination Product of Aldi-1; 1-Phenyl- 2-Propen-1-One, PDB code: 3szb:
Jump to Potassium binding site number: 1; 2; 3; 4;

Potassium binding site 1 out of 4 in 3szb

Go back to Potassium Binding Sites List in 3szb
Potassium binding site 1 out of 4 in the Crystal Structure of Human ALDH3A1 Modified with the Beta-Elimination Product of Aldi-1; 1-Phenyl- 2-Propen-1-One


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 1 of Crystal Structure of Human ALDH3A1 Modified with the Beta-Elimination Product of Aldi-1; 1-Phenyl- 2-Propen-1-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:K602

b:16.7
occ:1.00
 O A:HOH459 2.6 14.6 1.0
O A:ASP322 2.7 11.7 1.0
O A:HOH870 2.7 18.2 1.0
O A:HOH643 3.1 16.2 1.0
O A:THR321 3.1 11.7 1.0
C A:ASP322 3.6 10.8 1.0
CA A:VAL323 4.2 12.0 1.0
CB A:ASP322 4.2 12.5 1.0
CB A:LYS301 4.2 11.4 1.0
N A:VAL323 4.3 11.1 1.0
N A:LYS301 4.3 12.2 1.0
C A:THR321 4.3 10.3 1.0
OE1 A:GLN300 4.3 15.5 1.0
CA A:ASP322 4.4 10.8 1.0
N A:ASP324 4.8 13.2 1.0
N A:ASP322 4.8 11.6 1.0
CA A:LYS301 4.9 11.9 1.0
C A:VAL323 4.9 12.0 1.0

Potassium binding site 2 out of 4 in 3szb

Go back to Potassium Binding Sites List in 3szb
Potassium binding site 2 out of 4 in the Crystal Structure of Human ALDH3A1 Modified with the Beta-Elimination Product of Aldi-1; 1-Phenyl- 2-Propen-1-One


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 2 of Crystal Structure of Human ALDH3A1 Modified with the Beta-Elimination Product of Aldi-1; 1-Phenyl- 2-Propen-1-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:K603

b:42.3
occ:1.00
 O B:HOH1012 2.7 36.0 1.0
O A:HOH562 2.7 46.5 1.0
O A:TYR442 2.7 24.7 1.0
O A:LYS439 2.8 32.5 1.0
C A:TYR442 3.7 25.5 1.0
C A:LYS439 3.9 33.1 1.0
O A:PRO444 3.9 26.7 1.0
O A:HOH525 4.0 36.4 1.0
CB A:TYR442 4.1 25.6 1.0
N A:TYR442 4.1 25.5 1.0
CA A:TYR442 4.2 25.8 1.0
O A:PRO443 4.3 27.2 1.0
O A:VAL440 4.4 29.6 1.0
CA A:VAL440 4.4 31.3 1.0
C A:VAL440 4.5 30.3 1.0
C A:PRO443 4.5 26.9 1.0
N A:VAL440 4.6 32.0 1.0
O A:HOH616 4.8 35.6 1.0
N A:PRO444 4.8 27.3 1.0
N A:PRO443 4.8 26.1 1.0
CA A:LYS439 5.0 34.9 1.0
C A:PRO444 5.0 27.8 1.0
CA A:PRO443 5.0 26.2 1.0

Potassium binding site 3 out of 4 in 3szb

Go back to Potassium Binding Sites List in 3szb
Potassium binding site 3 out of 4 in the Crystal Structure of Human ALDH3A1 Modified with the Beta-Elimination Product of Aldi-1; 1-Phenyl- 2-Propen-1-One


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 3 of Crystal Structure of Human ALDH3A1 Modified with the Beta-Elimination Product of Aldi-1; 1-Phenyl- 2-Propen-1-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:K601

b:27.4
occ:1.00
 O B:GLU79 2.7 18.5 1.0
O B:HOH556 2.8 36.0 1.0
O B:HOH521 2.8 25.6 1.0
O B:ALA82 2.8 15.3 1.0
O B:TRP80 3.0 17.6 1.0
C B:TRP80 3.5 17.2 1.0
O B:HOH831 3.7 21.6 1.0
C B:ALA82 3.8 13.8 1.0
C B:GLU79 3.8 17.8 1.0
N B:ALA82 3.8 14.8 1.0
CA B:TRP80 3.8 16.5 1.0
O B:HOH568 3.9 15.2 1.0
CB B:GLU84 4.1 14.4 1.0
CB B:ALA82 4.1 15.0 1.0
CA B:ALA82 4.1 15.0 1.0
N B:TRP80 4.3 16.3 1.0
N B:ALA81 4.4 16.2 1.0
OE1 B:GLU84 4.4 24.3 1.0
C B:ALA81 4.5 15.0 1.0
CA B:GLU84 4.7 14.9 1.0
O B:ASP83 4.7 16.9 1.0
C B:ASP83 4.7 14.8 1.0
N B:GLU84 4.8 13.7 1.0
CG B:GLU84 4.8 16.0 1.0
CA B:ALA81 4.9 15.3 1.0
N B:ASP83 4.9 14.5 1.0

Potassium binding site 4 out of 4 in 3szb

Go back to Potassium Binding Sites List in 3szb
Potassium binding site 4 out of 4 in the Crystal Structure of Human ALDH3A1 Modified with the Beta-Elimination Product of Aldi-1; 1-Phenyl- 2-Propen-1-One


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 4 of Crystal Structure of Human ALDH3A1 Modified with the Beta-Elimination Product of Aldi-1; 1-Phenyl- 2-Propen-1-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:K603

b:28.3
occ:1.00
 O B:TYR442 2.7 15.1 1.0
O B:LYS439 2.7 19.0 1.0
O B:HOH802 2.8 26.1 1.0
O B:HOH754 2.8 28.1 1.0
O B:HOH911 2.9 36.1 1.0
O B:HOH460 2.9 35.3 1.0
C B:LYS439 3.7 19.2 1.0
C B:TYR442 3.8 13.9 1.0
O B:PRO444 4.0 16.7 1.0
O B:VAL440 4.0 19.5 1.0
N B:TYR442 4.1 14.2 1.0
C B:VAL440 4.2 18.6 1.0
CB B:TYR442 4.2 14.7 1.0
CA B:TYR442 4.2 14.2 1.0
CA B:VAL440 4.3 19.9 1.0
O B:HOH796 4.4 22.7 1.0
N B:VAL440 4.4 19.9 1.0
O B:HOH582 4.5 17.2 1.0
O B:HOH738 4.6 25.0 1.0
O B:PRO443 4.6 14.6 1.0
C B:PRO443 4.7 14.7 1.0
CA B:LYS439 4.8 20.0 1.0
N B:PRO443 4.9 13.9 1.0
N B:ARG441 4.9 17.2 1.0
CB B:LYS439 4.9 20.7 1.0
N B:PRO444 5.0 15.1 1.0

Reference:

M.Khanna, C.H.Chen, A.Kimble-Hill, B.Parajuli, S.Perez-Miller, S.Baskaran, J.Kim, K.Dria, V.Vasiliou, D.Mochly-Rosen, T.D.Hurley. Discovery of A Novel Class of Covalent Inhibitor For Aldehyde Dehydrogenases. J.Biol.Chem. V. 286 43486 2011.
ISSN: ISSN 0021-9258
PubMed: 22021038
DOI: 10.1074/JBC.M111.293597
Page generated: Sun Dec 13 23:23:31 2020

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