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Chlorine in PDB 6art: 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: 6art 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) 56.91 / 2.25
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 71.370, 105.290, 110.430, 90.00, 108.60, 90.00
R / Rfree (%) 15.2 / 19.3

Other elements in 6art:

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

Caesium (Cs) 15 atoms

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 4 in 6art

Go back to Chlorine Binding Sites List in 6art
Chlorine binding site 1 out of 4 in the Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Cesium Ions


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl401

b:25.4
occ:0.57
 O A:HOH538 2.5 40.4 1.0
O B:HOH585 3.1 40.9 1.0
ND2 A:ASN385 3.2 36.8 1.0
N A:GLY389 3.2 40.8 1.0
CA A:GLY389 3.5 40.6 1.0
NE B:ARG71 3.5 37.0 1.0
C A:GLY387 3.6 39.8 1.0
O A:GLY387 3.7 38.8 1.0
CD B:ARG71 3.8 34.9 1.0
O A:GLY386 3.8 39.1 1.0
N A:GLY388 3.8 42.6 1.0
CA A:GLY387 3.9 39.2 1.0
C A:GLY388 4.0 43.0 1.0
CZ B:ARG71 4.0 38.4 1.0
CG B:ARG71 4.1 33.9 1.0
CG A:ASN385 4.3 37.5 1.0
CA A:GLY388 4.3 43.3 1.0
ND2 B:ASN68 4.4 29.8 1.0
NH2 B:ARG71 4.4 40.4 1.0
NH1 B:ARG71 4.5 37.7 1.0
C A:GLY386 4.5 41.0 1.0
CB B:ARG71 4.6 31.4 1.0
N A:GLY387 4.6 40.1 1.0
OD1 A:ASN385 4.6 38.1 1.0
CB A:ALA288 4.8 45.9 1.0
O A:GLY388 4.8 43.8 1.0
C A:GLY389 4.8 41.9 1.0
O A:ASN385 4.9 40.7 1.0
O A:HOH505 5.0 31.4 1.0

Chlorine binding site 2 out of 4 in 6art

Go back to Chlorine Binding Sites List in 6art
Chlorine binding site 2 out of 4 in the Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Cesium Ions


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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
B:Cl401

b:25.4
occ:0.60
 O B:HOH550 2.7 37.1 1.0
O A:HOH574 2.7 38.5 1.0
ND2 B:ASN385 3.2 32.8 1.0
N B:GLY389 3.3 41.5 1.0
NE A:ARG71 3.4 31.5 1.0
CD A:ARG71 3.5 30.8 1.0
CA B:GLY389 3.6 39.8 1.0
C B:GLY387 3.7 41.7 1.0
O B:GLY387 3.7 43.5 1.0
CZ A:ARG71 3.9 32.9 1.0
N B:GLY388 4.0 41.1 1.0
CG A:ARG71 4.0 29.6 1.0
C B:GLY388 4.1 42.5 1.0
O B:GLY386 4.1 36.0 1.0
CA B:GLY387 4.1 38.1 1.0
CG B:ASN385 4.3 32.1 1.0
NH1 A:ARG71 4.3 33.7 1.0
ND2 A:ASN68 4.4 26.9 1.0
NH2 A:ARG71 4.4 33.8 1.0
CA B:GLY388 4.4 44.3 1.0
CB A:ARG71 4.5 28.5 1.0
OD1 B:ASN385 4.5 32.8 1.0
O B:HOH576 4.6 31.7 1.0
CB B:ALA288 4.7 39.7 1.0
C B:GLY386 4.9 38.0 1.0
O A:CYS85 4.9 29.3 1.0
N B:GLY387 4.9 36.7 1.0
C B:GLY389 4.9 38.9 1.0
O B:GLY388 5.0 44.5 1.0

Chlorine binding site 3 out of 4 in 6art

Go back to Chlorine Binding Sites List in 6art
Chlorine binding site 3 out of 4 in the Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Cesium Ions


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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
C:Cl401

b:20.5
occ:0.82
 O C:HOH564 2.6 18.5 1.0
O D:HOH765 2.7 17.9 1.0
ND2 C:ASN385 3.2 12.4 1.0
N C:GLY389 3.2 13.3 1.0
NE D:ARG71 3.5 13.7 1.0
CA C:GLY389 3.5 12.9 1.0
CD D:ARG71 3.6 13.3 1.0
C C:GLY387 3.6 14.8 1.0
O C:GLY387 3.7 15.2 1.0
CZ D:ARG71 3.8 14.1 1.0
N C:GLY388 3.9 14.6 1.0
C C:GLY388 4.0 14.2 1.0
O C:GLY386 4.1 13.2 1.0
CA C:GLY387 4.1 14.5 1.0
CG D:ARG71 4.1 12.9 1.0
CG C:ASN385 4.3 12.2 1.0
NH1 D:ARG71 4.3 14.1 1.0
CA C:GLY388 4.3 14.9 1.0
NH2 D:ARG71 4.4 14.6 1.0
ND2 D:ASN68 4.4 11.1 1.0
OD1 C:ASN385 4.5 12.1 1.0
CB D:ARG71 4.6 12.5 1.0
CB C:ALA288 4.7 14.4 1.0
C C:GLY386 4.8 13.5 1.0
O C:HOH614 4.8 13.0 1.0
N C:GLY387 4.8 14.2 1.0
O C:GLY388 4.8 14.6 1.0
O C:ASN385 4.9 13.2 1.0
C C:GLY389 4.9 12.7 1.0

Chlorine binding site 4 out of 4 in 6art

Go back to Chlorine Binding Sites List in 6art
Chlorine binding site 4 out of 4 in the Aspergillus Fumigatus Cytosolic Thiolase: Apo Enzyme in Complex with Cesium Ions


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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
D:Cl401

b:16.8
occ:0.80
 O C:HOH761 2.6 17.4 1.0
O C:HOH623 2.7 28.0 1.0
N D:GLY389 3.2 11.3 1.0
ND2 D:ASN385 3.3 10.6 1.0
NE C:ARG71 3.5 10.5 1.0
CA D:GLY389 3.6 11.3 1.0
C D:GLY387 3.6 11.2 1.0
CD C:ARG71 3.7 10.0 1.0
O D:GLY387 3.7 11.7 1.0
N D:GLY388 3.8 10.8 1.0
C D:GLY388 4.0 10.7 1.0
CG C:ARG71 4.0 9.6 1.0
CZ C:ARG71 4.0 10.9 1.0
CA D:GLY387 4.0 11.1 1.0
O D:GLY386 4.1 11.9 1.0
ND2 C:ASN68 4.3 10.8 1.0
CA D:GLY388 4.3 11.1 1.0
CG D:ASN385 4.4 10.4 1.0
CB C:ARG71 4.5 9.2 1.0
NH2 C:ARG71 4.5 11.4 1.0
NH1 C:ARG71 4.6 11.0 1.0
OD1 D:ASN385 4.6 10.5 1.0
O D:HOH613 4.7 19.6 1.0
O C:CYS85 4.8 10.6 1.0
C D:GLY386 4.8 12.2 1.0
CB D:ALA288 4.8 11.7 1.0
N D:GLY387 4.8 10.7 1.0
C D:GLY389 4.9 10.9 1.0
O D:GLY388 4.9 11.0 1.0
O D:ASN385 4.9 10.8 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: Fri Jul 26 22:14:25 2024

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