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Chlorine 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:

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 6arr). 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: 6arr:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6arr

Go back to Chlorine Binding Sites List in 6arr
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:27.7
occ:0.55
 O A:HOH558 2.7 39.0 1.0
O B:HOH624 3.0 35.7 1.0
ND2 A:ASN385 3.2 36.0 1.0
N A:GLY389 3.3 37.5 1.0
NE B:ARG71 3.6 36.0 1.0
CD B:ARG71 3.6 33.8 1.0
CA A:GLY389 3.6 38.3 1.0
C A:GLY387 3.7 40.3 1.0
O A:GLY387 3.7 40.1 1.0
N A:GLY388 3.9 38.2 1.0
CG B:ARG71 4.0 33.1 1.0
CA A:GLY387 4.0 38.5 1.0
C A:GLY388 4.1 40.6 1.0
O A:GLY386 4.1 37.5 1.0
CZ B:ARG71 4.1 37.3 1.0
ND2 B:ASN68 4.2 30.0 1.0
CG A:ASN385 4.3 37.2 1.0
CA A:GLY388 4.4 40.0 1.0
CB B:ARG71 4.4 30.8 1.0
NH1 B:ARG71 4.5 36.6 1.0
OD1 A:ASN385 4.6 38.3 1.0
NH2 B:ARG71 4.6 39.4 1.0
C A:GLY386 4.8 38.4 1.0
N A:GLY387 4.8 39.1 1.0
O A:HOH508 4.8 30.3 1.0
CB A:ALA288 4.8 43.3 1.0
C A:GLY389 4.9 39.5 1.0
O A:GLY388 4.9 42.4 1.0
O A:ASN385 4.9 37.9 1.0
O B:CYS85 5.0 31.1 1.0

Chlorine binding site 2 out of 4 in 6arr

Go back to Chlorine Binding Sites List in 6arr
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:27.7
occ:0.58
 O B:HOH556 2.7 33.5 1.0
O A:HOH608 2.7 44.5 1.0
ND2 B:ASN385 3.1 30.2 1.0
N B:GLY389 3.4 38.1 1.0
NE A:ARG71 3.5 34.1 1.0
CD A:ARG71 3.5 33.1 1.0
C B:GLY387 3.8 35.0 1.0
CA B:GLY389 3.8 37.5 1.0
O B:GLY387 3.9 35.7 1.0
CG A:ARG71 3.9 32.0 1.0
CZ A:ARG71 4.0 35.4 1.0
N B:GLY388 4.0 35.1 1.0
ND2 A:ASN68 4.1 27.8 1.0
O B:GLY386 4.1 32.3 1.0
CA B:GLY387 4.2 32.8 1.0
CG B:ASN385 4.3 30.5 1.0
C B:GLY388 4.3 36.5 1.0
CB A:ARG71 4.4 30.6 1.0
NH1 A:ARG71 4.5 35.7 1.0
NH2 A:ARG71 4.6 36.1 1.0
CA B:GLY388 4.6 37.1 1.0
OD1 B:ASN385 4.6 31.4 1.0
O B:HOH587 4.6 36.7 1.0
O A:CYS85 4.8 30.9 1.0
C B:GLY386 4.9 33.7 1.0
CB B:ALA288 4.9 36.2 1.0
N B:GLY387 4.9 32.5 1.0

Chlorine binding site 3 out of 4 in 6arr

Go back to Chlorine Binding Sites List in 6arr
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:19.1
occ:0.95
 O C:HOH753 2.8 30.0 1.0
O D:HOH528 2.9 27.2 1.0
ND2 D:ASN385 3.3 10.4 1.0
N D:GLY389 3.3 11.8 1.0
NE C:ARG71 3.5 9.0 1.0
CD C:ARG71 3.5 8.7 1.0
C D:GLY387 3.6 11.7 1.0
CA D:GLY389 3.7 11.7 1.0
O D:GLY387 3.8 11.7 1.0
CG C:ARG71 3.9 8.5 1.0
N D:GLY388 3.9 10.9 1.0
CZ C:ARG71 4.0 9.3 1.0
CA D:GLY387 4.0 11.8 1.0
O D:GLY386 4.1 12.3 1.0
C D:GLY388 4.1 10.8 1.0
ND2 C:ASN68 4.1 9.6 1.0
CG D:ASN385 4.4 10.3 1.0
CB C:ARG71 4.4 8.2 1.0
CA D:GLY388 4.4 10.9 1.0
NH1 C:ARG71 4.5 9.4 1.0
NH2 C:ARG71 4.6 9.7 1.0
OD1 D:ASN385 4.6 10.3 1.0
O C:CYS85 4.7 10.7 1.0
O D:HOH653 4.8 30.0 1.0
C D:GLY386 4.8 12.6 1.0
N D:GLY387 4.8 11.9 1.0
CB D:ALA288 4.9 10.6 1.0
O D:ASN385 4.9 10.8 1.0
CB C:CYS85 5.0 10.2 1.0

Chlorine binding site 4 out of 4 in 6arr

Go back to Chlorine Binding Sites List in 6arr
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
C:Cl402

b:22.9
occ:0.88
 O C:HOH706 2.7 20.3 1.0
O D:HOH770 2.9 19.5 1.0
ND2 C:ASN385 3.2 12.9 1.0
N C:GLY389 3.3 12.9 1.0
NE D:ARG71 3.4 11.7 1.0
CD D:ARG71 3.5 11.1 1.0
C C:GLY387 3.6 14.4 1.0
O C:GLY387 3.7 14.4 1.0
CA C:GLY389 3.7 12.6 1.0
N C:GLY388 3.9 14.7 1.0
CZ D:ARG71 3.9 12.1 1.0
CG D:ARG71 4.0 11.0 1.0
CA C:GLY387 4.0 14.2 1.0
O C:GLY386 4.1 13.1 1.0
C C:GLY388 4.1 14.7 1.0
ND2 D:ASN68 4.3 11.2 1.0
CG C:ASN385 4.3 12.7 1.0
CA C:GLY388 4.4 14.9 1.0
CB D:ARG71 4.4 10.6 1.0
NH1 D:ARG71 4.4 11.9 1.0
NH2 D:ARG71 4.5 12.7 1.0
OD1 C:ASN385 4.7 12.6 1.0
C C:GLY386 4.8 13.4 1.0
N C:GLY387 4.8 13.8 1.0
O C:HOH602 4.8 14.3 1.0
CB C:ALA288 4.9 13.6 1.0
O C:ASN385 5.0 13.5 1.0
O D:CYS85 5.0 12.4 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 22:14:03 2024

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