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:
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
![](/pictures/CL/pdb/ar/6arr-CL-sphere_01.jpg) Mono view
![](/pictures/CL/pdb/ar/6arr-CL-sphere_01_stereo.jpg) 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
![](/pictures/CL/pdb/ar/6arr-CL-sphere_02.jpg) Mono view
![](/pictures/CL/pdb/ar/6arr-CL-sphere_02_stereo.jpg) 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
![](/pictures/CL/pdb/ar/6arr-CL-sphere_03.jpg) Mono view
![](/pictures/CL/pdb/ar/6arr-CL-sphere_03_stereo.jpg) 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
![](/pictures/CL/pdb/ar/6arr-CL-sphere_04.jpg) Mono view
![](/pictures/CL/pdb/ar/6arr-CL-sphere_04_stereo.jpg) 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
|