Chlorine in PDB 6tzv: Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Phenyl-Cyclodiaone From Mycobacterium Tuberculosis
Enzymatic activity of Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Phenyl-Cyclodiaone From Mycobacterium Tuberculosis
All present enzymatic activity of Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Phenyl-Cyclodiaone From Mycobacterium Tuberculosis:
6.4.1.3;
Protein crystallography data
The structure of Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Phenyl-Cyclodiaone From Mycobacterium Tuberculosis, PDB code: 6tzv
was solved by
M.C.M.Reddy,
N.Zhou,
J.Sacchettini,
Tb Structural Genomics Consortium(Tbsgc),
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
35.76 /
2.39
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
102.345,
153.069,
150.184,
90.00,
90.08,
90.00
|
R / Rfree (%)
|
16.6 /
20.5
|
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Phenyl-Cyclodiaone From Mycobacterium Tuberculosis
(pdb code 6tzv). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the
Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Phenyl-Cyclodiaone From Mycobacterium Tuberculosis, PDB code: 6tzv:
Jump to Chlorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Chlorine binding site 1 out
of 8 in 6tzv
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Chlorine Binding Sites List in 6tzv
Chlorine binding site 1 out
of 8 in the Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Phenyl-Cyclodiaone From Mycobacterium Tuberculosis
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Phenyl-Cyclodiaone From Mycobacterium Tuberculosis within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl501
b:50.6
occ:1.00
|
CL22
|
A:PKP501
|
0.0
|
50.6
|
1.0
|
C21
|
A:PKP501
|
1.8
|
38.0
|
1.0
|
C20
|
A:PKP501
|
2.7
|
33.8
|
1.0
|
C23
|
A:PKP501
|
2.8
|
35.7
|
1.0
|
CA
|
B:GLY341
|
3.4
|
36.9
|
1.0
|
CB
|
B:ALA300
|
3.5
|
36.1
|
1.0
|
CD1
|
B:LEU295
|
3.8
|
42.1
|
1.0
|
CD2
|
B:LEU344
|
3.8
|
34.0
|
1.0
|
C19
|
A:PKP501
|
4.0
|
39.9
|
1.0
|
C24
|
A:PKP501
|
4.0
|
38.5
|
1.0
|
CB
|
B:ALA370
|
4.2
|
35.2
|
1.0
|
CB
|
B:LEU295
|
4.2
|
45.8
|
1.0
|
O
|
B:GLY341
|
4.2
|
41.2
|
1.0
|
C
|
B:GLY341
|
4.3
|
38.8
|
1.0
|
CB
|
B:LEU344
|
4.3
|
33.3
|
1.0
|
CD2
|
B:LEU295
|
4.3
|
43.3
|
1.0
|
CG
|
B:LEU295
|
4.3
|
44.9
|
1.0
|
N
|
B:GLY341
|
4.3
|
44.0
|
1.0
|
C18
|
A:PKP501
|
4.5
|
38.8
|
1.0
|
CA
|
B:ALA300
|
4.6
|
38.0
|
1.0
|
CG
|
B:LEU344
|
4.6
|
35.4
|
1.0
|
CG2
|
B:VAL337
|
4.8
|
45.5
|
1.0
|
O
|
B:VAL337
|
4.9
|
46.1
|
1.0
|
|
Chlorine binding site 2 out
of 8 in 6tzv
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Chlorine Binding Sites List in 6tzv
Chlorine binding site 2 out
of 8 in the Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Phenyl-Cyclodiaone From Mycobacterium Tuberculosis
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Phenyl-Cyclodiaone From Mycobacterium Tuberculosis within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl501
b:43.5
occ:1.00
|
CL22
|
B:PKP501
|
0.0
|
43.5
|
1.0
|
C21
|
B:PKP501
|
1.7
|
30.2
|
1.0
|
C20
|
B:PKP501
|
2.7
|
28.8
|
1.0
|
C23
|
B:PKP501
|
2.7
|
27.6
|
1.0
|
CB
|
A:ALA300
|
3.5
|
27.9
|
1.0
|
CA
|
A:GLY341
|
3.5
|
28.3
|
1.0
|
CD1
|
A:LEU295
|
3.6
|
28.1
|
1.0
|
CD2
|
A:LEU344
|
3.9
|
21.3
|
1.0
|
C19
|
B:PKP501
|
4.0
|
32.2
|
1.0
|
CB
|
A:LEU295
|
4.0
|
27.9
|
1.0
|
C24
|
B:PKP501
|
4.0
|
28.5
|
1.0
|
CD2
|
A:LEU295
|
4.1
|
29.6
|
1.0
|
CG
|
A:LEU295
|
4.1
|
34.1
|
1.0
|
CA
|
A:ALA300
|
4.4
|
30.5
|
1.0
|
CB
|
A:ALA370
|
4.4
|
25.4
|
1.0
|
N
|
A:GLY341
|
4.4
|
26.6
|
1.0
|
C18
|
B:PKP501
|
4.5
|
31.4
|
1.0
|
C
|
A:GLY341
|
4.5
|
31.4
|
1.0
|
O
|
A:GLY341
|
4.5
|
30.4
|
1.0
|
CB
|
A:LEU344
|
4.7
|
28.0
|
1.0
|
CG2
|
A:VAL337
|
4.8
|
30.2
|
1.0
|
CG
|
A:LEU344
|
4.9
|
26.3
|
1.0
|
O
|
A:VAL337
|
4.9
|
31.9
|
1.0
|
O
|
A:ASN296
|
5.0
|
28.7
|
1.0
|
|
Chlorine binding site 3 out
of 8 in 6tzv
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Chlorine Binding Sites List in 6tzv
Chlorine binding site 3 out
of 8 in the Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Phenyl-Cyclodiaone From Mycobacterium Tuberculosis
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 3 of Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Phenyl-Cyclodiaone From Mycobacterium Tuberculosis within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl501
b:42.5
occ:1.00
|
CL22
|
C:PKP501
|
0.0
|
42.5
|
1.0
|
C21
|
C:PKP501
|
1.7
|
37.1
|
1.0
|
C20
|
C:PKP501
|
2.7
|
37.5
|
1.0
|
C23
|
C:PKP501
|
2.7
|
31.0
|
1.0
|
CB
|
D:ALA300
|
3.5
|
33.6
|
1.0
|
CA
|
D:GLY341
|
3.5
|
34.5
|
1.0
|
CD2
|
D:LEU344
|
3.8
|
32.3
|
1.0
|
CD1
|
D:LEU295
|
3.8
|
35.7
|
1.0
|
C19
|
C:PKP501
|
3.9
|
39.7
|
1.0
|
C24
|
C:PKP501
|
4.0
|
36.4
|
1.0
|
CB
|
D:LEU295
|
4.2
|
36.0
|
1.0
|
CB
|
D:ALA370
|
4.3
|
33.8
|
1.0
|
O
|
D:GLY341
|
4.3
|
34.0
|
1.0
|
CB
|
D:LEU344
|
4.4
|
27.3
|
1.0
|
CG
|
D:LEU295
|
4.4
|
36.4
|
1.0
|
C
|
D:GLY341
|
4.4
|
35.8
|
1.0
|
CD2
|
D:LEU295
|
4.4
|
33.3
|
1.0
|
C18
|
C:PKP501
|
4.4
|
38.9
|
1.0
|
N
|
D:GLY341
|
4.5
|
32.4
|
1.0
|
CA
|
D:ALA300
|
4.5
|
38.1
|
1.0
|
CG
|
D:LEU344
|
4.7
|
32.1
|
1.0
|
CG2
|
D:VAL337
|
4.8
|
36.9
|
1.0
|
O
|
D:VAL337
|
4.9
|
43.0
|
1.0
|
|
Chlorine binding site 4 out
of 8 in 6tzv
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Chlorine Binding Sites List in 6tzv
Chlorine binding site 4 out
of 8 in the Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Phenyl-Cyclodiaone From Mycobacterium Tuberculosis
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 4 of Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Phenyl-Cyclodiaone From Mycobacterium Tuberculosis within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Cl501
b:51.3
occ:1.00
|
CL22
|
D:PKP501
|
0.0
|
51.3
|
1.0
|
C21
|
D:PKP501
|
1.7
|
33.5
|
1.0
|
C20
|
D:PKP501
|
2.7
|
36.6
|
1.0
|
C23
|
D:PKP501
|
2.7
|
32.7
|
1.0
|
CB
|
C:ALA300
|
3.5
|
34.9
|
1.0
|
CA
|
C:GLY341
|
3.5
|
34.8
|
1.0
|
CD1
|
C:LEU295
|
3.8
|
37.6
|
1.0
|
CD2
|
C:LEU344
|
3.8
|
29.3
|
1.0
|
C19
|
D:PKP501
|
4.0
|
39.3
|
1.0
|
C24
|
D:PKP501
|
4.0
|
32.5
|
1.0
|
CD2
|
C:LEU295
|
4.1
|
32.9
|
1.0
|
CB
|
C:LEU295
|
4.2
|
33.0
|
1.0
|
CG
|
C:LEU295
|
4.2
|
35.2
|
1.0
|
CB
|
C:ALA370
|
4.2
|
30.0
|
1.0
|
O
|
C:GLY341
|
4.3
|
34.6
|
1.0
|
CB
|
C:LEU344
|
4.4
|
30.6
|
1.0
|
CA
|
C:ALA300
|
4.4
|
34.5
|
1.0
|
C
|
C:GLY341
|
4.4
|
36.4
|
1.0
|
C18
|
D:PKP501
|
4.5
|
34.3
|
1.0
|
N
|
C:GLY341
|
4.5
|
36.9
|
1.0
|
CG
|
C:LEU344
|
4.6
|
32.0
|
1.0
|
|
Chlorine binding site 5 out
of 8 in 6tzv
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Chlorine Binding Sites List in 6tzv
Chlorine binding site 5 out
of 8 in the Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Phenyl-Cyclodiaone From Mycobacterium Tuberculosis
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 5 of Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Phenyl-Cyclodiaone From Mycobacterium Tuberculosis within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Cl501
b:51.3
occ:1.00
|
CL22
|
E:PKP501
|
0.0
|
51.3
|
1.0
|
C21
|
E:PKP501
|
1.8
|
37.3
|
1.0
|
C20
|
E:PKP501
|
2.7
|
37.6
|
1.0
|
C23
|
E:PKP501
|
2.7
|
33.9
|
1.0
|
CA
|
F:GLY341
|
3.4
|
34.2
|
1.0
|
CB
|
F:ALA300
|
3.5
|
33.8
|
1.0
|
CD1
|
F:LEU295
|
3.6
|
46.8
|
1.0
|
CD2
|
F:LEU344
|
3.8
|
34.9
|
1.0
|
C19
|
E:PKP501
|
4.0
|
40.5
|
1.0
|
C24
|
E:PKP501
|
4.0
|
37.9
|
1.0
|
CB
|
F:ALA370
|
4.2
|
40.6
|
1.0
|
O
|
F:GLY341
|
4.2
|
39.0
|
1.0
|
C
|
F:GLY341
|
4.2
|
37.8
|
1.0
|
CB
|
F:LEU295
|
4.3
|
43.0
|
1.0
|
CB
|
F:LEU344
|
4.3
|
33.2
|
1.0
|
CG
|
F:LEU295
|
4.3
|
47.5
|
1.0
|
N
|
F:GLY341
|
4.4
|
38.5
|
1.0
|
C18
|
E:PKP501
|
4.5
|
39.0
|
1.0
|
CD2
|
F:LEU295
|
4.5
|
49.3
|
1.0
|
CA
|
F:ALA300
|
4.5
|
36.3
|
1.0
|
CG
|
F:LEU344
|
4.6
|
36.4
|
1.0
|
CG2
|
F:VAL337
|
5.0
|
47.4
|
1.0
|
O
|
F:VAL337
|
5.0
|
44.1
|
1.0
|
|
Chlorine binding site 6 out
of 8 in 6tzv
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Chlorine Binding Sites List in 6tzv
Chlorine binding site 6 out
of 8 in the Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Phenyl-Cyclodiaone From Mycobacterium Tuberculosis
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 6 of Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Phenyl-Cyclodiaone From Mycobacterium Tuberculosis within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:Cl501
b:40.1
occ:1.00
|
CL22
|
F:PKP501
|
0.0
|
40.1
|
1.0
|
C21
|
F:PKP501
|
1.8
|
30.1
|
1.0
|
C20
|
F:PKP501
|
2.7
|
31.4
|
1.0
|
C23
|
F:PKP501
|
2.8
|
28.1
|
1.0
|
CB
|
E:ALA300
|
3.5
|
26.8
|
1.0
|
CA
|
E:GLY341
|
3.5
|
29.1
|
1.0
|
CD1
|
E:LEU295
|
3.6
|
27.3
|
1.0
|
CD2
|
E:LEU344
|
3.9
|
19.7
|
1.0
|
C19
|
F:PKP501
|
4.0
|
31.5
|
1.0
|
CB
|
E:LEU295
|
4.0
|
27.2
|
1.0
|
C24
|
F:PKP501
|
4.0
|
28.8
|
1.0
|
CG
|
E:LEU295
|
4.1
|
34.0
|
1.0
|
CD2
|
E:LEU295
|
4.1
|
31.9
|
1.0
|
CA
|
E:ALA300
|
4.4
|
30.0
|
1.0
|
CB
|
E:ALA370
|
4.4
|
24.3
|
1.0
|
N
|
E:GLY341
|
4.5
|
26.9
|
1.0
|
C18
|
F:PKP501
|
4.5
|
29.9
|
1.0
|
C
|
E:GLY341
|
4.6
|
31.6
|
1.0
|
O
|
E:GLY341
|
4.6
|
31.2
|
1.0
|
CB
|
E:LEU344
|
4.7
|
25.4
|
1.0
|
CG2
|
E:VAL337
|
4.8
|
28.2
|
1.0
|
CG
|
E:LEU344
|
4.9
|
28.0
|
1.0
|
O
|
E:VAL337
|
5.0
|
33.8
|
1.0
|
O
|
E:ASN296
|
5.0
|
28.4
|
1.0
|
|
Chlorine binding site 7 out
of 8 in 6tzv
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Chlorine Binding Sites List in 6tzv
Chlorine binding site 7 out
of 8 in the Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Phenyl-Cyclodiaone From Mycobacterium Tuberculosis
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 7 of Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Phenyl-Cyclodiaone From Mycobacterium Tuberculosis within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
G:Cl501
b:41.6
occ:1.00
|
CL22
|
G:PKP501
|
0.0
|
41.6
|
1.0
|
C21
|
G:PKP501
|
1.7
|
36.0
|
1.0
|
C20
|
G:PKP501
|
2.7
|
35.9
|
1.0
|
C23
|
G:PKP501
|
2.7
|
30.9
|
1.0
|
CA
|
H:GLY341
|
3.5
|
35.4
|
1.0
|
CB
|
H:ALA300
|
3.5
|
36.0
|
1.0
|
CD1
|
H:LEU295
|
3.8
|
35.4
|
1.0
|
CD2
|
H:LEU344
|
3.8
|
31.0
|
1.0
|
C19
|
G:PKP501
|
4.0
|
39.0
|
1.0
|
C24
|
G:PKP501
|
4.0
|
36.2
|
1.0
|
CD2
|
H:LEU295
|
4.2
|
35.6
|
1.0
|
CB
|
H:ALA370
|
4.2
|
33.4
|
1.0
|
CB
|
H:LEU295
|
4.2
|
37.8
|
1.0
|
CG
|
H:LEU295
|
4.3
|
38.0
|
1.0
|
O
|
H:GLY341
|
4.3
|
34.0
|
1.0
|
CB
|
H:LEU344
|
4.3
|
28.7
|
1.0
|
C
|
H:GLY341
|
4.4
|
35.2
|
1.0
|
N
|
H:GLY341
|
4.5
|
35.9
|
1.0
|
C18
|
G:PKP501
|
4.5
|
39.4
|
1.0
|
CA
|
H:ALA300
|
4.5
|
39.1
|
1.0
|
CG
|
H:LEU344
|
4.6
|
32.1
|
1.0
|
CG2
|
H:VAL337
|
4.9
|
41.3
|
1.0
|
O
|
H:VAL337
|
4.9
|
42.8
|
1.0
|
|
Chlorine binding site 8 out
of 8 in 6tzv
Go back to
Chlorine Binding Sites List in 6tzv
Chlorine binding site 8 out
of 8 in the Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Phenyl-Cyclodiaone From Mycobacterium Tuberculosis
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 8 of Crystal Structure of the Carboxyltransferase Subunit of Acc (ACCD6) in Complex with Inhibitor Phenyl-Cyclodiaone From Mycobacterium Tuberculosis within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
H:Cl501
b:52.8
occ:1.00
|
CL22
|
H:PKP501
|
0.0
|
52.8
|
1.0
|
C21
|
H:PKP501
|
1.8
|
33.6
|
1.0
|
C20
|
H:PKP501
|
2.7
|
35.9
|
1.0
|
C23
|
H:PKP501
|
2.7
|
34.8
|
1.0
|
CB
|
G:ALA300
|
3.4
|
32.8
|
1.0
|
CA
|
G:GLY341
|
3.4
|
36.8
|
1.0
|
CD2
|
G:LEU344
|
3.7
|
30.5
|
1.0
|
CD1
|
G:LEU295
|
3.8
|
38.2
|
1.0
|
C19
|
H:PKP501
|
4.0
|
36.1
|
1.0
|
C24
|
H:PKP501
|
4.0
|
33.9
|
1.0
|
CD2
|
G:LEU295
|
4.1
|
35.9
|
1.0
|
CB
|
G:ALA370
|
4.2
|
30.1
|
1.0
|
CB
|
G:LEU295
|
4.3
|
35.4
|
1.0
|
CG
|
G:LEU295
|
4.3
|
39.5
|
1.0
|
O
|
G:GLY341
|
4.3
|
35.8
|
1.0
|
CB
|
G:LEU344
|
4.3
|
29.2
|
1.0
|
C
|
G:GLY341
|
4.4
|
37.0
|
1.0
|
CA
|
G:ALA300
|
4.4
|
34.6
|
1.0
|
N
|
G:GLY341
|
4.4
|
35.8
|
1.0
|
C18
|
H:PKP501
|
4.5
|
34.0
|
1.0
|
CG
|
G:LEU344
|
4.6
|
32.4
|
1.0
|
|
Reference:
M.C.M.Reddy,
N.Zhou,
J.Sacchettini.
Novel Herbicidal Derivatives That Inhibit Carboxyltransferase Subunit of the Acetyl-Coa Carboxylase in Mycobacterium Tuberculosis To Be Published.
Page generated: Mon Jul 29 15:39:22 2024
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