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Potassium in PDB 6aqp: Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions

Enzymatic activity of Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions

All present enzymatic activity of Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions:
2.3.1.9;

Protein crystallography data

The structure of Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions, PDB code: 6aqp was solved by A.C.Marshall, C.S.Bond, J.B.Bruning, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.91 / 1.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 71.370, 106.980, 111.090, 90.00, 104.18, 90.00
R / Rfree (%) 17.5 / 21.9

Other elements in 6aqp:

The structure of Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms

Potassium Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Potassium atom in the Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions (pdb code 6aqp). This binding sites where shown within 5.0 Angstroms radius around Potassium atom.
In total 12 binding sites of Potassium where determined in the Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions, PDB code: 6aqp:
Jump to Potassium binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Potassium binding site 1 out of 12 in 6aqp

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Potassium binding site 1 out of 12 in the Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 1 of Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions within 5.0Å range:
probe atom residue distance (Å) B Occ
A:K402

b:25.0
occ:0.58
 O A:SER252 2.7 23.4 1.0
OH A:TYR187 2.8 24.2 1.0
O A:PRO250 2.8 25.0 1.0
O A:VAL350 2.8 21.7 1.0
O A:HOH646 2.8 24.2 1.0
O A:ALA249 3.3 26.9 1.0
C A:PRO250 3.5 28.4 1.0
CG1 A:VAL350 3.7 24.7 1.0
CZ A:TYR187 3.8 24.2 1.0
CA A:PRO250 3.8 30.0 1.0
C A:VAL350 3.8 22.7 1.0
C A:SER252 3.9 22.2 1.0
CE2 A:TYR187 4.0 24.3 1.0
O A:HOH654 4.1 34.5 1.0
OE1 A:GLU224 4.1 24.4 1.0
CA A:VAL350 4.3 21.2 1.0
N A:SER252 4.3 23.9 1.0
C A:ALA249 4.4 28.5 1.0
CG A:PRO254 4.4 21.1 1.0
N A:ASN251 4.5 26.2 1.0
CB A:VAL350 4.5 20.3 1.0
CD A:PRO254 4.6 20.2 1.0
N A:PRO250 4.6 31.4 1.0
CD A:GLU224 4.7 26.2 1.0
N A:PRO254 4.8 20.7 1.0
CA A:SER252 4.8 22.9 1.0
CA A:SER253 4.8 20.0 1.0
C A:SER253 4.8 20.8 1.0
N A:SER253 4.8 20.8 1.0
CA A:ASN251 4.9 27.2 1.0
C A:ASN251 4.9 24.0 1.0
N7A A:COA401 4.9 61.2 0.8
CG A:GLU224 5.0 25.6 1.0
N A:ALA351 5.0 19.9 1.0
CE1 A:TYR187 5.0 24.1 1.0

Potassium binding site 2 out of 12 in 6aqp

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Potassium binding site 2 out of 12 in the Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 2 of Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions within 5.0Å range:
probe atom residue distance (Å) B Occ
A:K403

b:24.6
occ:0.84
 O A:LEU47 2.6 25.4 1.0
O A:LEU41 2.7 24.0 1.0
O A:VAL44 2.7 24.3 1.0
O A:HOH788 2.9 22.0 1.0
O A:HOH662 3.0 52.1 1.0
C A:VAL44 3.8 27.1 1.0
C A:LEU41 3.8 21.9 1.0
C A:LEU47 3.9 25.3 1.0
O A:HOH531 3.9 39.4 1.0
CA A:ALA42 4.2 22.9 1.0
O A:ALA42 4.2 26.3 1.0
N A:VAL44 4.3 27.7 1.0
C A:ALA42 4.3 22.8 1.0
O A:HOH820 4.3 45.2 1.0
N A:ALA42 4.4 21.8 1.0
CA A:VAL44 4.4 25.9 1.0
O A:HOH937 4.5 47.8 1.0
CB A:VAL44 4.6 25.8 1.0
N A:LEU47 4.7 26.8 1.0
CA A:LYS48 4.7 30.6 1.0
CD A:PRO49 4.7 30.7 1.0
N A:ASP45 4.7 26.2 1.0
N A:LYS48 4.8 26.6 1.0
CA A:LEU47 4.8 25.2 1.0
CA A:LEU41 4.8 20.4 1.0
CA A:ASP45 5.0 33.7 1.0

Potassium binding site 3 out of 12 in 6aqp

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Potassium binding site 3 out of 12 in the Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 3 of Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions within 5.0Å range:
probe atom residue distance (Å) B Occ
A:K404

b:23.6
occ:0.82
 O A:ILE203 2.7 24.9 1.0
O A:ASP200 2.8 21.9 1.0
O A:HOH860 2.8 52.2 1.0
O A:GLU201 2.8 22.3 1.0
O A:HOH859 2.9 18.5 1.0
O A:HOH787 3.0 32.7 1.0
C A:GLU201 3.5 21.4 1.0
O A:HOH606 3.7 22.8 1.0
C A:ILE203 3.8 22.0 1.0
CA A:GLU201 3.8 22.5 1.0
C A:ASP200 3.9 23.5 1.0
O A:HOH889 4.2 37.4 1.0
O A:HOH729 4.3 23.5 1.0
O A:HOH827 4.3 30.4 1.0
N A:ILE203 4.3 18.4 1.0
N A:GLU201 4.4 20.7 1.0
N A:GLU202 4.5 20.0 1.0
N A:ALA204 4.6 19.7 1.0
NZ A:LYS43 4.6 20.4 1.0
C A:GLU202 4.6 18.0 1.0
CA A:ILE203 4.7 18.8 1.0
CA A:ALA204 4.7 20.8 1.0
CE A:LYS43 4.7 22.7 1.0
CD A:PRO205 4.9 23.3 1.0

Potassium binding site 4 out of 12 in 6aqp

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Potassium binding site 4 out of 12 in the Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 4 of Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions within 5.0Å range:
probe atom residue distance (Å) B Occ
B:K402

b:28.2
occ:0.49
 O B:SER252 2.7 29.1 1.0
O B:PRO250 2.8 34.0 1.0
OH B:TYR187 2.9 30.1 1.0
O B:VAL350 2.9 27.6 1.0
O B:HOH640 3.0 34.8 1.0
O B:ALA249 3.1 31.9 1.0
C B:PRO250 3.4 32.6 1.0
CG1 B:VAL350 3.6 32.2 1.0
CA B:PRO250 3.6 33.0 1.0
CZ B:TYR187 3.8 30.5 1.0
C B:VAL350 3.9 28.2 1.0
C B:SER252 4.0 30.3 1.0
CE2 B:TYR187 4.0 33.8 1.0
OE2 B:GLU224 4.0 32.1 1.0
C B:ALA249 4.1 34.5 1.0
CG B:PRO254 4.3 26.2 1.0
O B:HOH635 4.3 41.0 1.0
CA B:VAL350 4.4 27.0 1.0
N B:SER252 4.4 31.8 1.0
N B:ASN251 4.4 37.2 1.0
N B:PRO250 4.4 33.2 1.0
CD B:PRO254 4.5 25.8 1.0
CB B:VAL350 4.6 29.0 1.0
CD B:GLU224 4.7 28.9 1.0
N7A B:COA401 4.7 55.0 0.8
N B:PRO254 4.8 26.5 1.0
N6A B:COA401 4.8 44.7 0.8
CA B:SER252 4.8 32.5 1.0
C B:SER253 4.8 28.1 1.0
CA B:SER253 4.9 26.7 1.0
N B:SER253 4.9 30.4 1.0
C B:ASN251 4.9 35.8 1.0
CA B:ASN251 4.9 36.3 1.0
CB B:PRO250 4.9 35.0 1.0

Potassium binding site 5 out of 12 in 6aqp

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Potassium binding site 5 out of 12 in the Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 5 of Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions within 5.0Å range:
probe atom residue distance (Å) B Occ
B:K403

b:26.2
occ:0.84
 O B:ILE203 2.7 25.2 1.0
O B:GLU201 2.8 23.6 1.0
O B:HOH813 2.8 25.7 1.0
O B:ASP200 2.9 26.6 1.0
O B:HOH775 3.0 47.7 1.0
O B:HOH618 3.0 47.8 1.0
C B:GLU201 3.4 24.5 1.0
O B:HOH645 3.6 26.1 1.0
CA B:GLU201 3.6 26.8 0.5
O B:HOH910 3.6 42.0 1.0
CA B:GLU201 3.6 26.8 0.5
C B:ILE203 3.8 23.8 1.0
C B:ASP200 3.9 25.8 1.0
O B:HOH889 4.1 34.1 1.0
O B:HOH609 4.1 21.5 1.0
N B:GLU201 4.3 25.7 1.0
N B:ILE203 4.4 22.5 1.0
N B:GLU202 4.5 23.4 1.0
OE2 B:GLU201 4.5 34.6 0.5
N B:ALA204 4.5 22.2 1.0
CA B:ALA204 4.6 22.5 1.0
C B:GLU202 4.6 21.9 1.0
NZ B:LYS43 4.7 23.2 1.0
CA B:ILE203 4.7 22.3 1.0
CE B:LYS43 4.8 23.9 1.0
CB B:GLU201 4.9 28.8 0.5
CD B:PRO205 4.9 24.8 1.0
CB B:GLU201 4.9 28.7 0.5
CD B:GLU201 4.9 33.2 0.5

Potassium binding site 6 out of 12 in 6aqp

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Potassium binding site 6 out of 12 in the Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 6 of Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions within 5.0Å range:
probe atom residue distance (Å) B Occ
B:K404

b:39.0
occ:0.97
 O B:HOH729 2.7 30.0 1.0
O B:VAL44 2.7 26.1 1.0
O B:LEU47 2.7 32.3 1.0
O B:LEU41 2.8 26.6 1.0
O B:HOH724 3.2 44.0 1.0
C B:VAL44 3.8 27.5 1.0
C B:LEU47 3.9 30.0 1.0
C B:LEU41 3.9 24.4 1.0
CA B:ALA42 4.3 26.0 1.0
O B:HOH883 4.3 35.4 1.0
C B:ALA42 4.4 27.6 1.0
O B:ALA42 4.4 26.7 1.0
N B:LEU47 4.5 33.3 1.0
N B:VAL44 4.5 29.7 1.0
N B:ALA42 4.5 24.7 1.0
CA B:VAL44 4.6 28.5 1.0
CA B:LEU47 4.7 29.9 1.0
CD B:PRO49 4.7 28.2 1.0
N B:ASP45 4.7 32.2 1.0
N B:LYS48 4.8 28.5 1.0
CA B:LYS48 4.8 29.8 1.0
CB B:VAL44 4.8 29.8 1.0
CA B:ASP45 4.9 36.2 1.0
CA B:LEU41 4.9 21.8 1.0
N B:GLY46 5.0 31.4 1.0
CB B:LEU47 5.0 27.4 1.0

Potassium binding site 7 out of 12 in 6aqp

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Potassium binding site 7 out of 12 in the Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 7 of Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions within 5.0Å range:
probe atom residue distance (Å) B Occ
C:K401

b:12.0
occ:0.54
 O C:SER252 2.6 10.3 1.0
O C:VAL350 2.8 10.4 1.0
O C:PRO250 2.8 11.2 1.0
O C:HOH743 2.8 12.9 1.0
OH C:TYR187 2.9 9.9 1.0
O C:ALA249 3.2 11.5 1.0
C C:PRO250 3.5 11.7 1.0
CG1 C:VAL350 3.8 10.4 1.0
CA C:PRO250 3.8 12.6 1.0
C C:VAL350 3.8 10.8 1.0
C C:SER252 3.8 9.9 1.0
CZ C:TYR187 3.9 9.9 1.0
CE2 C:TYR187 4.0 10.3 1.0
O C:HOH633 4.1 20.8 1.0
CG C:PRO254 4.2 11.3 1.0
CA C:VAL350 4.2 9.2 1.0
C C:ALA249 4.2 13.0 1.0
N C:SER252 4.3 10.8 1.0
CD C:PRO254 4.3 9.9 1.0
OE1 C:GLU224 4.3 12.1 1.0
N C:ASN251 4.5 11.9 1.0
N C:PRO250 4.5 12.5 1.0
N C:PRO254 4.6 8.6 1.0
CB C:VAL350 4.6 9.0 1.0
C C:SER253 4.7 8.8 1.0
CA C:SER253 4.7 8.5 1.0
CA C:SER252 4.7 10.2 1.0
N C:SER253 4.7 9.0 1.0
CD C:GLU224 4.8 10.9 1.0
C C:ASN251 4.8 11.3 1.0
CA C:ASN251 4.9 11.6 1.0
N C:ALA351 5.0 8.5 1.0

Potassium binding site 8 out of 12 in 6aqp

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Potassium binding site 8 out of 12 in the Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 8 of Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions within 5.0Å range:
probe atom residue distance (Å) B Occ
C:K402

b:14.2
occ:0.85
 O C:ILE203 2.7 8.2 1.0
O C:HOH959 2.8 46.7 1.0
O C:ASP200 2.8 10.2 1.0
O C:GLU201 2.8 10.4 1.0
O C:HOH998 2.8 43.0 1.0
O C:HOH996 3.0 11.2 1.0
O C:HOH1111 3.3 43.2 1.0
C C:GLU201 3.5 9.8 1.0
CA C:GLU201 3.7 11.7 1.0
O C:HOH713 3.7 11.2 1.0
C C:ILE203 3.8 7.8 1.0
C C:ASP200 3.9 8.4 1.0
O C:HOH804 4.3 12.5 1.0
N C:GLU201 4.3 9.0 1.0
O C:HOH1103 4.3 20.7 1.0
N C:ILE203 4.4 7.4 1.0
O C:HOH1053 4.5 47.2 1.0
N C:GLU202 4.5 8.9 1.0
O C:HOH1004 4.6 40.5 1.0
N C:ALA204 4.6 8.3 1.0
C C:GLU202 4.7 8.3 1.0
CA C:ALA204 4.7 9.1 1.0
CA C:ILE203 4.7 7.1 1.0
NZ C:LYS43 4.8 9.6 1.0
CE C:LYS43 4.8 10.5 1.0
CD C:PRO205 4.9 8.6 1.0

Potassium binding site 9 out of 12 in 6aqp

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Potassium binding site 9 out of 12 in the Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 9 of Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions within 5.0Å range:
probe atom residue distance (Å) B Occ
C:K403

b:12.1
occ:0.70
 O C:LEU47 2.6 16.4 1.0
O C:HOH817 2.7 21.8 1.0
O C:LEU41 2.7 10.3 1.0
O C:VAL44 2.8 13.5 1.0
O C:HOH937 2.9 16.2 1.0
O C:HOH929 2.9 36.7 1.0
C C:LEU41 3.8 9.2 1.0
C C:VAL44 3.8 15.1 1.0
C C:LEU47 3.8 13.8 1.0
O C:HOH596 4.0 35.3 1.0
O C:HOH955 4.0 34.0 1.0
CA C:ALA42 4.1 11.1 1.0
C C:ALA42 4.3 11.8 1.0
O C:ALA42 4.3 12.2 1.0
N C:VAL44 4.3 12.2 1.0
N C:ALA42 4.4 8.8 1.0
CA C:VAL44 4.5 13.9 1.0
N C:LEU47 4.6 13.2 1.0
O C:HOH1201 4.7 24.9 1.0
CA C:LEU47 4.7 12.5 1.0
CB C:VAL44 4.7 14.2 1.0
CA C:LYS48 4.8 12.9 1.0
N C:LYS48 4.8 12.1 1.0
O C:HOH504 4.8 39.0 1.0
N C:ASP45 4.8 19.6 1.0
CA C:LEU41 4.8 7.9 1.0
CD C:PRO49 4.9 11.4 1.0
CB C:LEU41 5.0 7.6 1.0
N C:LYS43 5.0 12.1 1.0
CB C:LEU47 5.0 12.2 1.0
CA C:ASP45 5.0 25.2 1.0

Potassium binding site 10 out of 12 in 6aqp

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Potassium binding site 10 out of 12 in the Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 10 of Aspergillus Fumigatus Cytosolic Thiolase: Acetylated Enzyme in Complex with Coa and Potassium Ions within 5.0Å range:
probe atom residue distance (Å) B Occ
D:K402

b:9.9
occ:0.43
 O D:SER252 2.7 7.0 1.0
O D:VAL350 2.8 9.3 1.0
O D:PRO250 2.8 8.3 1.0
O D:HOH700 2.8 8.0 1.0
OH D:TYR187 2.8 8.6 1.0
O D:ALA249 3.2 8.6 1.0
C D:PRO250 3.5 8.9 1.0
CA D:PRO250 3.8 9.7 1.0
CZ D:TYR187 3.8 11.2 1.0
CG1 D:VAL350 3.8 7.8 1.0
C D:VAL350 3.9 9.3 1.0
O D:HOH537 4.0 14.1 1.0
C D:SER252 4.0 7.1 1.0
CE2 D:TYR187 4.0 10.2 1.0
OE2 D:GLU224 4.1 8.3 1.0
CG D:PRO254 4.2 6.7 1.0
C D:ALA249 4.3 9.4 1.0
CA D:VAL350 4.3 10.0 1.0
N D:SER252 4.4 8.1 1.0
CD D:PRO254 4.5 6.0 1.0
N D:ASN251 4.5 9.1 1.0
N D:PRO250 4.6 9.8 1.0
CB D:VAL350 4.7 7.8 1.0
CD D:GLU224 4.7 7.9 1.0
N D:PRO254 4.7 6.4 1.0
N6A D:COA401 4.8 7.7 0.8
CA D:SER252 4.8 7.7 1.0
C D:SER253 4.8 7.1 1.0
CA D:SER253 4.9 6.3 1.0
N7A D:COA401 4.9 17.2 0.8
N D:SER253 4.9 6.7 1.0
C D:ASN251 4.9 8.3 1.0
CG D:GLU224 5.0 7.1 1.0
CA D:ASN251 5.0 8.8 1.0

Reference:

A.C.Marshall, C.S.Bond, J.B.Bruning. Structure of Aspergillus Fumigatus Cytosolic Thiolase: Trapped Tetrahedral Reaction Intermediates and Activation By Monovalent Cations Acs Catalysis V.8(3) 1973 2018.
ISSN: ESSN 2155-5435
DOI: 10.1021/ACSCATAL.7B02873
Page generated: Mon Aug 12 15:22:29 2024

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