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Potassium in PDB 3zqa: Crystallographic Structure of Betaine Aldehyde Dehydrogenase Mutant C286A From Pseudomonas Aeruginosa in Complex with Nadph

Enzymatic activity of Crystallographic Structure of Betaine Aldehyde Dehydrogenase Mutant C286A From Pseudomonas Aeruginosa in Complex with Nadph

All present enzymatic activity of Crystallographic Structure of Betaine Aldehyde Dehydrogenase Mutant C286A From Pseudomonas Aeruginosa in Complex with Nadph:
1.2.1.8;

Protein crystallography data

The structure of Crystallographic Structure of Betaine Aldehyde Dehydrogenase Mutant C286A From Pseudomonas Aeruginosa in Complex with Nadph, PDB code: 3zqa was solved by A.G.Diaz-Sanchez, L.Gonzalez-Segura, E.Rudino-Pinera, A.Lira-Rocha, A.Torres-Larios, R.A.Munoz-Clares, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.515 / 2.45
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 151.439, 151.439, 241.752, 90.00, 90.00, 120.00
R / Rfree (%) 15.51 / 19.06

Potassium Binding Sites:

The binding sites of Potassium atom in the Crystallographic Structure of Betaine Aldehyde Dehydrogenase Mutant C286A From Pseudomonas Aeruginosa in Complex with Nadph (pdb code 3zqa). This binding sites where shown within 5.0 Angstroms radius around Potassium atom.
In total 8 binding sites of Potassium where determined in the Crystallographic Structure of Betaine Aldehyde Dehydrogenase Mutant C286A From Pseudomonas Aeruginosa in Complex with Nadph, PDB code: 3zqa:
Jump to Potassium binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Potassium binding site 1 out of 8 in 3zqa

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Potassium binding site 1 out of 8 in the Crystallographic Structure of Betaine Aldehyde Dehydrogenase Mutant C286A From Pseudomonas Aeruginosa in Complex with Nadph


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 1 of Crystallographic Structure of Betaine Aldehyde Dehydrogenase Mutant C286A From Pseudomonas Aeruginosa in Complex with Nadph within 5.0Å range:
probe atom residue distance (Å) B Occ
A:K1501

b:56.7
occ:1.00
 O A:HOH2091 2.4 99.0 1.0
O A:VAL180 2.7 30.4 1.0
O A:ASP93 2.8 31.8 1.0
O A:ILE27 2.9 28.6 1.0
OG1 A:THR26 3.1 29.1 1.0
OD1 A:ASP93 3.2 32.9 1.0
O A:HOH2090 3.2 32.1 1.0
N A:ILE27 3.6 19.1 1.0
C A:ASP93 3.8 32.6 1.0
C A:ILE27 3.8 31.8 1.0
C A:VAL180 3.9 32.0 1.0
CG A:ASP93 4.0 29.5 1.0
CG2 A:THR181 4.1 15.2 1.0
CA A:ASP93 4.1 22.3 1.0
CG1 A:VAL180 4.2 21.1 1.0
CB A:THR26 4.3 25.5 1.0
CA A:ILE27 4.3 26.2 1.0
C A:THR26 4.4 20.6 1.0
CA A:THR181 4.6 27.0 1.0
CA A:THR26 4.6 26.2 1.0
CB A:ASP93 4.6 25.5 1.0
N A:THR181 4.7 30.3 1.0
OD2 A:ASP93 4.7 36.3 1.0
CA A:VAL180 4.8 25.9 1.0
O A:VAL329 4.8 35.4 1.0
O A:HOH2491 4.9 0.4 1.0
CD A:PRO29 4.9 30.4 1.0
N A:ASN28 4.9 30.5 1.0
CB A:ILE27 4.9 37.3 1.0
CB A:THR181 4.9 23.2 1.0
N A:THR94 5.0 29.6 1.0
CG A:PRO29 5.0 32.3 1.0

Potassium binding site 2 out of 8 in 3zqa

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Potassium binding site 2 out of 8 in the Crystallographic Structure of Betaine Aldehyde Dehydrogenase Mutant C286A From Pseudomonas Aeruginosa in Complex with Nadph


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 2 of Crystallographic Structure of Betaine Aldehyde Dehydrogenase Mutant C286A From Pseudomonas Aeruginosa in Complex with Nadph within 5.0Å range:
probe atom residue distance (Å) B Occ
A:K1502

b:71.0
occ:1.00
 O A:LYS457 2.6 38.7 1.0
O A:HOH2344 2.7 0.2 1.0
O B:LEU246 2.8 42.3 1.0
O A:GLY460 2.9 31.3 1.0
O A:HOH2618 3.5 51.3 1.0
C A:LYS457 3.7 29.0 1.0
O B:HOH2288 3.7 58.1 1.0
C B:LEU246 3.9 38.5 1.0
N A:LYS457 4.0 27.2 1.0
C A:GLY460 4.1 33.6 1.0
CA A:LYS457 4.1 28.3 1.0
CG2 A:VAL461 4.2 40.4 1.0
O A:HOH2617 4.3 30.1 1.0
CB B:LEU246 4.4 39.6 1.0
O A:HOH2616 4.5 50.8 1.0
OE2 B:GLU248 4.5 64.3 1.0
O B:SER245 4.5 44.9 1.0
OE1 B:GLU223 4.6 49.3 1.0
C A:TYR456 4.6 30.7 1.0
O A:GLY455 4.7 33.3 1.0
CA B:LYS247 4.7 35.7 1.0
CA A:VAL461 4.7 34.9 1.0
N B:LYS247 4.8 36.7 1.0
CA B:LEU246 4.8 45.8 1.0
N A:GLN458 4.8 23.2 1.0
N B:GLU248 4.8 29.9 1.0
C B:LYS247 4.9 32.0 1.0
N A:VAL461 4.9 38.5 1.0
N A:GLY460 4.9 28.3 1.0

Potassium binding site 3 out of 8 in 3zqa

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Potassium binding site 3 out of 8 in the Crystallographic Structure of Betaine Aldehyde Dehydrogenase Mutant C286A From Pseudomonas Aeruginosa in Complex with Nadph


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 3 of Crystallographic Structure of Betaine Aldehyde Dehydrogenase Mutant C286A From Pseudomonas Aeruginosa in Complex with Nadph within 5.0Å range:
probe atom residue distance (Å) B Occ
B:K1499

b:0.7
occ:1.00
 O A:HOH2392 2.4 70.6 1.0
O A:HOH2393 2.6 0.5 1.0
O B:GLY460 2.7 44.9 1.0
O A:LEU246 2.9 45.6 1.0
O B:LYS457 3.0 40.0 1.0
C B:GLY460 3.9 40.0 1.0
OE2 A:GLU248 4.0 59.8 1.0
CG2 B:VAL461 4.0 41.3 1.0
C B:LYS457 4.1 36.6 1.0
C A:LEU246 4.2 43.0 1.0
O A:HOH2395 4.2 52.6 1.0
N B:LYS457 4.2 41.1 1.0
O B:HOH2402 4.4 58.8 1.0
O A:HOH2394 4.4 77.1 1.0
CA B:VAL461 4.4 28.0 1.0
CA B:LYS457 4.5 41.5 1.0
CG A:GLU248 4.5 38.6 1.0
N A:GLU248 4.6 34.4 1.0
N B:VAL461 4.6 33.5 1.0
CD A:GLU248 4.6 49.3 1.0
OE1 A:GLU223 4.6 56.0 1.0
CB A:LEU246 4.7 38.3 1.0
C A:LYS247 4.7 36.0 1.0
CA A:LYS247 4.7 38.4 1.0
C B:TYR456 4.8 37.1 1.0
O B:GLY455 4.8 41.4 1.0
CB B:VAL461 4.9 40.7 1.0
N A:LYS247 5.0 40.2 1.0

Potassium binding site 4 out of 8 in 3zqa

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Potassium binding site 4 out of 8 in the Crystallographic Structure of Betaine Aldehyde Dehydrogenase Mutant C286A From Pseudomonas Aeruginosa in Complex with Nadph


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 4 of Crystallographic Structure of Betaine Aldehyde Dehydrogenase Mutant C286A From Pseudomonas Aeruginosa in Complex with Nadph within 5.0Å range:
probe atom residue distance (Å) B Occ
B:K1500

b:70.2
occ:1.00
 O B:HOH2066 2.4 98.2 1.0
O B:ASP93 2.7 39.5 1.0
OD1 B:ASP93 2.7 50.6 1.0
O B:VAL180 2.7 39.2 1.0
OG1 B:THR26 2.9 40.4 1.0
O B:ILE27 3.0 50.9 1.0
O B:HOH2065 3.5 43.6 1.0
C B:ASP93 3.6 42.9 1.0
CG B:ASP93 3.8 45.3 1.0
N B:ILE27 3.8 42.1 1.0
C B:VAL180 3.9 41.1 1.0
C B:ILE27 3.9 49.6 1.0
CA B:ASP93 3.9 36.6 1.0
CG2 B:THR181 4.0 44.2 1.0
CG1 B:VAL180 4.2 43.5 1.0
CB B:THR26 4.2 37.4 1.0
CD B:PRO29 4.4 44.4 1.0
CB B:ASP93 4.4 38.2 1.0
CA B:ILE27 4.5 44.6 1.0
C B:THR26 4.5 43.1 1.0
O B:VAL329 4.6 46.4 1.0
CD1 B:LEU35 4.6 45.8 1.0
CA B:THR181 4.6 41.1 1.0
OD2 B:ASP93 4.6 39.9 1.0
CA B:THR26 4.7 40.6 1.0
N B:THR181 4.7 41.7 1.0
N B:THR94 4.8 43.2 1.0
CA B:VAL180 4.8 38.5 1.0
N B:ASN28 4.8 52.9 1.0
CB B:THR181 4.9 42.4 1.0
O B:LEU92 5.0 47.5 1.0

Potassium binding site 5 out of 8 in 3zqa

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Potassium binding site 5 out of 8 in the Crystallographic Structure of Betaine Aldehyde Dehydrogenase Mutant C286A From Pseudomonas Aeruginosa in Complex with Nadph


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 5 of Crystallographic Structure of Betaine Aldehyde Dehydrogenase Mutant C286A From Pseudomonas Aeruginosa in Complex with Nadph within 5.0Å range:
probe atom residue distance (Å) B Occ
C:K1498

b:79.5
occ:1.00
 O C:HOH2290 2.3 0.4 1.0
O C:ASP93 2.8 45.1 1.0
O C:ILE27 2.9 71.5 1.0
O C:VAL180 3.0 44.5 1.0
OD1 C:ASP93 3.2 49.1 1.0
O C:HOH2044 3.4 41.2 1.0
OG1 C:THR26 3.5 58.6 1.0
C C:ILE27 3.7 63.3 1.0
C C:ASP93 3.8 38.0 1.0
N C:ILE27 3.8 50.4 1.0
O C:VAL329 4.1 49.8 1.0
C C:VAL180 4.2 46.1 1.0
CG1 C:VAL180 4.2 37.1 1.0
CD C:PRO29 4.2 50.6 1.0
CA C:ILE27 4.2 54.3 1.0
CG C:ASP93 4.3 46.8 1.0
CA C:ASP93 4.3 36.5 1.0
CG2 C:THR181 4.6 29.7 1.0
C C:THR26 4.6 49.0 1.0
CB C:THR26 4.6 54.8 1.0
N C:ASN28 4.6 59.4 1.0
CB C:ILE27 4.6 50.7 1.0
CA C:ASN28 4.8 52.3 1.0
CA C:THR26 4.8 51.1 1.0
N C:THR94 4.8 43.2 1.0
CA C:VAL180 4.9 40.7 1.0
CB C:ASP93 5.0 37.9 1.0

Potassium binding site 6 out of 8 in 3zqa

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Potassium binding site 6 out of 8 in the Crystallographic Structure of Betaine Aldehyde Dehydrogenase Mutant C286A From Pseudomonas Aeruginosa in Complex with Nadph


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 6 of Crystallographic Structure of Betaine Aldehyde Dehydrogenase Mutant C286A From Pseudomonas Aeruginosa in Complex with Nadph within 5.0Å range:
probe atom residue distance (Å) B Occ
C:K1499

b:99.2
occ:1.00
 O D:LEU246 2.9 53.8 1.0
O C:LYS457 3.1 39.9 1.0
O C:GLY460 3.4 29.3 1.0
O C:HOH2378 3.4 0.6 1.0
O C:HOH2185 3.6 0.1 1.0
O D:HOH2274 3.7 59.7 1.0
O C:HOH2380 4.0 53.7 1.0
C C:LYS457 4.1 40.2 1.0
C D:LEU246 4.1 50.0 1.0
N C:LYS457 4.2 37.8 1.0
OE2 D:GLU248 4.2 56.9 1.0
CA C:LYS457 4.3 38.9 1.0
CG2 C:VAL461 4.3 49.9 1.0
C C:GLY460 4.6 32.2 1.0
CB D:LEU246 4.6 42.6 1.0
OE1 D:GLU223 4.7 44.1 1.0
CG D:GLU248 4.8 53.2 1.0
N D:GLU248 4.8 33.8 1.0
CA D:LYS247 4.8 36.0 1.0
C C:TYR456 4.9 31.1 1.0
O C:HOH2379 4.9 53.8 1.0
C D:LYS247 4.9 36.4 1.0
O D:GLU223 4.9 39.0 1.0
N D:LYS247 4.9 44.6 1.0
CD D:GLU248 4.9 60.1 1.0
CA C:VAL461 5.0 39.1 1.0

Potassium binding site 7 out of 8 in 3zqa

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Potassium binding site 7 out of 8 in the Crystallographic Structure of Betaine Aldehyde Dehydrogenase Mutant C286A From Pseudomonas Aeruginosa in Complex with Nadph


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 7 of Crystallographic Structure of Betaine Aldehyde Dehydrogenase Mutant C286A From Pseudomonas Aeruginosa in Complex with Nadph within 5.0Å range:
probe atom residue distance (Å) B Occ
D:K1497

b:59.3
occ:1.00
 O D:HOH2079 2.4 76.1 1.0
O D:ASP93 2.8 39.1 1.0
O D:VAL180 2.9 38.8 1.0
O D:ILE27 2.9 34.5 1.0
OG1 D:THR26 3.2 36.4 1.0
OD1 D:ASP93 3.2 46.1 1.0
O D:HOH2078 3.3 29.1 1.0
N D:ILE27 3.7 28.9 1.0
C D:ASP93 3.8 36.6 1.0
C D:ILE27 3.8 38.6 1.0
C D:VAL180 4.0 40.9 1.0
CG D:ASP93 4.0 42.3 1.0
CA D:ASP93 4.1 29.5 1.0
CG1 D:VAL180 4.2 28.3 1.0
CG2 D:THR181 4.3 26.2 1.0
O D:VAL329 4.3 42.5 1.0
CA D:ILE27 4.3 31.1 1.0
CB D:THR26 4.4 28.1 1.0
CD D:PRO29 4.4 31.4 1.0
C D:THR26 4.5 30.2 1.0
CB D:ASP93 4.6 35.3 1.0
CA D:THR26 4.7 30.7 1.0
CA D:THR181 4.7 35.1 1.0
CD1 D:LEU35 4.8 28.2 1.0
CA D:VAL180 4.8 32.4 1.0
OD2 D:ASP93 4.8 46.4 1.0
N D:THR181 4.8 43.8 1.0
N D:ASN28 4.9 44.9 1.0
N D:THR94 4.9 35.5 1.0

Potassium binding site 8 out of 8 in 3zqa

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Potassium binding site 8 out of 8 in the Crystallographic Structure of Betaine Aldehyde Dehydrogenase Mutant C286A From Pseudomonas Aeruginosa in Complex with Nadph


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 8 of Crystallographic Structure of Betaine Aldehyde Dehydrogenase Mutant C286A From Pseudomonas Aeruginosa in Complex with Nadph within 5.0Å range:
probe atom residue distance (Å) B Occ
D:K1498

b:92.1
occ:1.00
 O C:HOH2234 2.5 80.5 1.0
O D:LYS457 2.6 38.3 1.0
O D:GLY460 2.7 37.8 1.0
O C:LEU246 3.0 43.4 1.0
O C:HOH2218 3.3 79.4 1.0
O C:HOH2221 3.4 56.5 1.0
C D:LYS457 3.7 33.4 1.0
C D:GLY460 3.9 37.6 1.0
N D:LYS457 4.0 32.8 1.0
CA D:LYS457 4.1 32.5 1.0
O C:HOH2219 4.1 48.6 1.0
CG2 D:VAL461 4.1 41.6 1.0
C C:LEU246 4.2 44.4 1.0
O D:GLY455 4.3 31.8 1.0
C D:TYR456 4.5 33.6 1.0
CB C:LEU246 4.5 34.9 1.0
O D:HOH2391 4.5 59.6 1.0
OE2 C:GLU248 4.5 78.1 1.0
CA D:VAL461 4.6 29.8 1.0
OE1 C:GLU223 4.6 62.5 1.0
N D:VAL461 4.7 35.4 1.0
N D:GLY460 4.8 37.0 1.0
N D:GLN458 4.8 23.6 1.0
O D:TYR456 4.8 37.5 1.0
O C:SER245 4.9 46.2 1.0
CA D:GLY460 4.9 36.2 1.0
CB D:VAL461 5.0 34.2 1.0

Reference:

A.G.Diaz-Sanchez, L.Gonzalez-Segura, E.Rudino-Pinera, A.Lira-Rocha, A.Torres-Larios, R.A.Munoz-Clares. Novel Nadph-Cysteine Covalent Adduct Found in the Active Site of An Aldehyde Dehydrogenase. Biochem.J. V. 439 443 2011.
ISSN: ISSN 0264-6021
PubMed: 21732915
DOI: 10.1042/BJ20110376
Page generated: Mon Aug 12 09:59:00 2024

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