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Caesium in PDB 6arr: Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Cesium Ions

Enzymatic activity of Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Cesium Ions

All present enzymatic activity of Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Cesium Ions:
2.3.1.9;

Protein crystallography data

The structure of Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Cesium Ions, PDB code: 6arr 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) 56.93 / 1.82
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 71.410, 105.270, 110.450, 90.00, 108.61, 90.00
R / Rfree (%) 17.7 / 20.9

Other elements in 6arr:

The structure of Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Cesium Ions also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms

Caesium Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 15;

Binding sites:

The binding sites of Caesium atom in the Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Cesium Ions (pdb code 6arr). This binding sites where shown within 5.0 Angstroms radius around Caesium atom.
In total 15 binding sites of Caesium where determined in the Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Cesium Ions, PDB code: 6arr:
Jump to Caesium binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Caesium binding site 1 out of 15 in 6arr

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Caesium binding site 1 out of 15 in the Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Cesium Ions


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 1 of Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Cesium Ions within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cs402

b:54.3
occ:0.97
 O A:SER252 2.9 50.4 1.0
O A:HOH628 3.1 30.0 1.0
OH A:TYR187 3.1 56.0 1.0
O A:VAL350 3.1 50.0 1.0
O A:ALA249 3.2 51.3 1.0
O A:PRO250 3.2 56.4 1.0
CG A:PRO254 3.7 44.7 1.0
C A:PRO250 3.7 56.3 1.0
OE2 A:GLU224 3.8 55.0 1.0
CA A:PRO250 3.9 55.7 1.0
CZ A:TYR187 4.1 56.9 1.0
CD A:PRO254 4.1 44.6 1.0
CG1 A:VAL350 4.2 53.3 1.0
C A:VAL350 4.2 50.7 1.0
C A:SER252 4.2 49.7 1.0
C A:ALA249 4.2 52.2 1.0
CE2 A:TYR187 4.3 57.5 1.0
CD A:GLU224 4.4 53.8 1.0
N A:PRO254 4.5 43.5 1.0
N A:PRO250 4.5 54.8 1.0
CA A:VAL350 4.7 50.3 1.0
N A:ASN251 4.7 52.9 1.0
N A:SER252 4.7 53.0 1.0
C A:SER253 4.7 41.7 1.0
CG A:GLU224 4.7 52.9 1.0
CB A:PRO254 4.7 43.0 1.0
CA A:SER253 4.9 43.0 0.6
CA A:SER253 4.9 43.0 0.4

Caesium binding site 2 out of 15 in 6arr

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Caesium binding site 2 out of 15 in the Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Cesium Ions


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 2 of Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Cesium Ions within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cs403

b:73.9
occ:0.84
 O A:VAL44 3.0 57.6 1.0
O A:LEU47 3.2 50.8 1.0
O A:LEU41 3.2 47.7 1.0
C A:VAL44 3.8 58.2 1.0
O A:ALA42 4.0 55.5 1.0
CA A:ALA42 4.1 51.5 1.0
C A:ALA42 4.2 53.4 1.0
C A:LEU41 4.3 46.3 1.0
C A:LEU47 4.3 51.2 1.0
CA A:ASP45 4.3 70.4 1.0
N A:ASP45 4.4 68.6 1.0
N A:VAL44 4.5 55.5 1.0
N A:ALA42 4.7 49.5 1.0
CA A:VAL44 4.7 56.5 1.0
N A:LEU47 4.8 54.3 1.0
N A:LYS43 5.0 51.1 1.0
CD A:PRO49 5.0 54.5 1.0

Caesium binding site 3 out of 15 in 6arr

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Caesium binding site 3 out of 15 in the Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Cesium Ions


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 3 of Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Cesium Ions within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cs404

b:72.5
occ:0.92
 O A:ASP200 3.1 60.2 1.0
O A:ILE203 3.2 51.5 1.0
O A:GLU201 3.2 60.6 1.0
O A:HOH609 3.5 30.0 1.0
C A:GLU201 3.9 61.0 1.0
CA A:GLU201 4.2 62.5 1.0
C A:ASP200 4.2 60.8 1.0
C A:ILE203 4.2 50.6 1.0
N A:GLU201 4.7 62.8 1.0
OE2 A:GLU201 4.8 64.1 1.0
N A:ILE203 4.8 50.6 1.0
CE A:LYS43 4.9 49.8 1.0
CD A:PRO205 4.9 53.7 1.0
NZ A:LYS43 4.9 49.2 1.0
CA A:ALA204 4.9 50.5 1.0
N A:GLU202 5.0 53.3 1.0
N A:ALA204 5.0 50.0 1.0

Caesium binding site 4 out of 15 in 6arr

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Caesium binding site 4 out of 15 in the Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Cesium Ions


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 4 of Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Cesium Ions within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cs402

b:45.5
occ:0.99
 O B:SER252 2.9 42.1 1.0
OH B:TYR187 3.1 39.6 1.0
O B:PRO250 3.1 42.5 1.0
O B:VAL350 3.2 38.7 1.0
O B:ALA249 3.3 40.7 1.0
O B:HOH660 3.5 30.0 1.0
C B:PRO250 3.7 42.9 1.0
CA B:PRO250 3.9 42.9 1.0
CG B:PRO254 3.9 34.0 1.0
OE2 B:GLU224 4.0 41.4 1.0
C B:SER252 4.1 41.4 1.0
CZ B:TYR187 4.2 40.9 1.0
CD B:PRO254 4.2 33.7 1.0
C B:VAL350 4.2 38.8 1.0
C B:ALA249 4.3 41.9 1.0
O B:HOH611 4.3 43.4 1.0
CE2 B:TYR187 4.4 41.9 1.0
CG1 B:VAL350 4.5 41.9 1.0
N B:PRO254 4.5 33.2 1.0
CD B:GLU224 4.5 39.4 1.0
N B:PRO250 4.6 42.4 1.0
N B:SER252 4.7 45.0 1.0
C B:SER253 4.7 36.4 1.0
CA B:VAL350 4.7 38.4 1.0
N B:ASN251 4.8 48.6 1.0
CB B:PRO254 4.8 32.9 1.0
CA B:SER253 4.8 37.3 1.0
CG B:GLU224 4.8 38.0 1.0
O B:HOH595 4.9 48.9 1.0
N B:SER253 5.0 38.6 1.0

Caesium binding site 5 out of 15 in 6arr

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Caesium binding site 5 out of 15 in the Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Cesium Ions


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 5 of Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Cesium Ions within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cs403

b:65.2
occ:0.91
 O B:ASP200 3.1 45.3 1.0
O B:ILE203 3.1 39.5 1.0
O B:GLU201 3.1 52.8 1.0
O B:HOH674 3.4 32.2 1.0
C B:GLU201 3.8 52.7 1.0
CA B:GLU201 4.1 54.5 1.0
C B:ASP200 4.2 45.3 1.0
C B:ILE203 4.2 38.0 1.0
OE2 B:GLU201 4.4 58.9 1.0
N B:GLU201 4.6 53.8 1.0
CE B:LYS43 4.7 41.7 1.0
NZ B:LYS43 4.8 40.7 1.0
CD B:PRO205 4.8 41.6 1.0
N B:ILE203 4.8 38.2 1.0
CA B:ALA204 4.9 41.2 1.0
N B:GLU202 4.9 41.8 1.0
N B:ALA204 4.9 39.7 1.0
CD B:GLU201 5.0 58.2 1.0

Caesium binding site 6 out of 15 in 6arr

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Caesium binding site 6 out of 15 in the Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Cesium Ions


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 6 of Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Cesium Ions within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cs404

b:89.2
occ:0.80
 O B:VAL44 3.0 51.0 1.0
O B:LEU47 3.2 53.1 1.0
O B:LEU41 3.3 45.3 1.0
O B:HOH648 3.5 43.0 1.0
O B:HOH650 3.8 30.0 1.0
O B:ALA42 4.0 51.4 1.0
C B:VAL44 4.1 51.0 1.0
CA B:ALA42 4.1 48.9 1.0
C B:ALA42 4.1 49.8 1.0
C B:LEU41 4.3 44.1 1.0
C B:LEU47 4.4 53.1 1.0
N B:VAL44 4.5 48.0 1.0
N B:ALA42 4.7 47.4 1.0
CA B:VAL44 4.8 49.0 1.0
N B:LYS43 4.9 44.3 1.0
N B:ASP45 5.0 59.4 1.0
N B:LEU47 5.0 55.0 1.0

Caesium binding site 7 out of 15 in 6arr

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Caesium binding site 7 out of 15 in the Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Cesium Ions


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 7 of Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Cesium Ions within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cs404

b:16.4
occ:0.95
 O C:SER252 2.9 18.4 1.0
OH C:TYR187 3.0 17.0 1.0
O C:VAL350 3.1 14.7 1.0
O C:PRO250 3.2 19.8 1.0
O C:HOH905 3.2 33.2 1.0
O C:ALA249 3.3 20.1 1.0
C C:PRO250 3.8 21.0 1.0
O C:HOH857 3.8 21.2 1.0
OE2 C:GLU224 3.9 17.4 1.0
CA C:PRO250 3.9 21.9 1.0
CZ C:TYR187 4.0 16.8 1.0
C C:SER252 4.1 18.9 1.0
C C:VAL350 4.2 14.4 1.0
CG C:PRO254 4.2 15.7 1.0
O C:HOH640 4.2 22.0 1.0
CG1 C:VAL350 4.3 15.7 1.0
CE2 C:TYR187 4.3 16.9 1.0
C C:ALA249 4.3 21.3 1.0
CD C:PRO254 4.4 15.6 1.0
O C:HOH559 4.4 29.9 1.0
N C:PRO254 4.4 16.8 1.0
CD C:GLU224 4.5 16.7 1.0
N C:SER252 4.6 20.3 1.0
N C:PRO250 4.6 23.1 1.0
C C:SER253 4.7 17.9 1.0
CA C:VAL350 4.7 14.2 1.0
O C:HOH712 4.7 31.6 1.0
CB C:PRO254 4.8 16.9 1.0
N C:ASN251 4.8 21.0 1.0
CA C:SER253 4.8 17.5 0.6
CG C:GLU224 4.9 15.4 1.0
CA C:SER253 4.9 17.5 0.4
O C:HOH963 4.9 40.7 1.0
N C:SER253 5.0 18.5 1.0

Caesium binding site 8 out of 15 in 6arr

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Caesium binding site 8 out of 15 in the Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Cesium Ions


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 8 of Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Cesium Ions within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cs405

b:25.6
occ:0.80
 O C:ILE203 3.1 14.1 1.0
O C:ASP200 3.1 16.4 1.0
O C:HOH925 3.1 20.9 1.0
O C:GLU201 3.3 19.2 1.0
O C:HOH929 3.5 30.0 1.0
C C:GLU201 3.9 19.1 1.0
O C:HOH624 3.9 18.8 1.0
O C:HOH943 4.1 39.9 1.0
CA C:GLU201 4.1 20.5 1.0
C C:ASP200 4.2 16.8 1.0
C C:ILE203 4.2 13.3 1.0
O C:HOH790 4.3 17.4 1.0
O C:HOH1032 4.3 42.4 1.0
N C:GLU201 4.6 20.2 1.0
O C:HOH946 4.7 30.9 1.0
CD C:PRO205 4.8 15.7 1.0
N C:ILE203 4.9 13.2 1.0
CA C:ALA204 4.9 13.5 1.0
N C:ALA204 4.9 13.0 1.0
CE C:LYS43 4.9 14.3 1.0
N C:GLU202 5.0 15.8 1.0

Caesium binding site 9 out of 15 in 6arr

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Caesium binding site 9 out of 15 in the Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Cesium Ions


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 9 of Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Cesium Ions within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cs406

b:25.2
occ:0.66
 O C:HOH517 2.9 39.6 1.0
O C:VAL44 2.9 16.5 1.0
O C:LEU47 3.0 16.2 1.0
O C:LEU41 3.2 12.8 1.0
O C:HOH761 3.4 31.8 1.0
O C:HOH895 3.4 20.4 1.0
O C:ALA42 3.8 15.0 1.0
C C:VAL44 3.9 16.6 1.0
O C:HOH862 4.1 61.3 1.0
CA C:ALA42 4.1 13.7 1.0
C C:ALA42 4.1 14.4 1.0
O C:HOH864 4.2 41.5 1.0
C C:LEU47 4.2 16.5 1.0
C C:LEU41 4.3 12.1 1.0
O C:HOH812 4.3 45.0 1.0
N C:VAL44 4.4 15.5 1.0
O C:HOH972 4.4 42.8 1.0
N C:ALA42 4.7 13.2 1.0
CA C:VAL44 4.7 16.1 1.0
N C:LEU47 4.8 17.6 1.0
N C:ASP45 4.9 19.6 1.0
N C:LYS43 5.0 14.7 1.0

Caesium binding site 10 out of 15 in 6arr

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Caesium binding site 10 out of 15 in the Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Cesium Ions


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 10 of Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Cesium Ions within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cs407

b:41.0
occ:0.55
 OD1 C:ASP317 3.1 21.1 1.0
O C:ASP314 3.2 26.1 1.0
O C:ILE316 3.5 19.3 1.0
O C:ALA315 3.5 19.6 1.0
O C:HOH512 3.6 37.0 1.0
C C:ALA315 3.8 19.8 1.0
C C:ILE316 4.0 18.5 1.0
NZ C:LYS342 4.0 24.6 1.0
CA C:ALA315 4.1 20.9 1.0
CG C:ASP317 4.2 20.2 1.0
C C:ASP314 4.3 25.8 1.0
O C:HOH502 4.3 30.0 1.0
N C:ILE316 4.4 19.1 1.0
CA C:ASP317 4.4 18.7 1.0
N C:ASP317 4.4 18.4 1.0
CE C:LYS342 4.7 24.2 1.0
N C:ALA315 4.7 21.1 1.0
CA C:ILE316 4.8 18.2 1.0
O C:HOH521 4.9 38.2 1.0
CB C:ASP317 4.9 19.0 1.0
OD2 C:ASP317 5.0 19.9 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: Tue Jul 30 20:47:03 2024

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