Chlorine in PDB 3zxv: Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (4-(2-Tert-Butyl- 4-(6-Methoxynaphthalen-2-Yl)-1H-Imidazol-5-Yl)Pyridin-2-Amine) and L- Methionine-S-Sulfoximine Phosphate
Enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (4-(2-Tert-Butyl- 4-(6-Methoxynaphthalen-2-Yl)-1H-Imidazol-5-Yl)Pyridin-2-Amine) and L- Methionine-S-Sulfoximine Phosphate
All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (4-(2-Tert-Butyl- 4-(6-Methoxynaphthalen-2-Yl)-1H-Imidazol-5-Yl)Pyridin-2-Amine) and L- Methionine-S-Sulfoximine Phosphate:
6.3.1.2;
Protein crystallography data
The structure of Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (4-(2-Tert-Butyl- 4-(6-Methoxynaphthalen-2-Yl)-1H-Imidazol-5-Yl)Pyridin-2-Amine) and L- Methionine-S-Sulfoximine Phosphate, PDB code: 3zxv
was solved by
M.T.Nilsson,
S.L.Mowbray,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
29.73 /
2.26
|
Space group
|
C 2 2 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
132.590,
227.150,
201.620,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
19.5 /
21.1
|
Other elements in 3zxv:
The structure of Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (4-(2-Tert-Butyl- 4-(6-Methoxynaphthalen-2-Yl)-1H-Imidazol-5-Yl)Pyridin-2-Amine) and L- Methionine-S-Sulfoximine Phosphate also contains other interesting chemical elements:
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (4-(2-Tert-Butyl- 4-(6-Methoxynaphthalen-2-Yl)-1H-Imidazol-5-Yl)Pyridin-2-Amine) and L- Methionine-S-Sulfoximine Phosphate
(pdb code 3zxv). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the
Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (4-(2-Tert-Butyl- 4-(6-Methoxynaphthalen-2-Yl)-1H-Imidazol-5-Yl)Pyridin-2-Amine) and L- Methionine-S-Sulfoximine Phosphate, PDB code: 3zxv:
Jump to Chlorine binding site number:
1;
2;
3;
4;
5;
6;
Chlorine binding site 1 out
of 6 in 3zxv
Go back to
Chlorine Binding Sites List in 3zxv
Chlorine binding site 1 out
of 6 in the Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (4-(2-Tert-Butyl- 4-(6-Methoxynaphthalen-2-Yl)-1H-Imidazol-5-Yl)Pyridin-2-Amine) and L- Methionine-S-Sulfoximine Phosphate
 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 Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (4-(2-Tert-Butyl- 4-(6-Methoxynaphthalen-2-Yl)-1H-Imidazol-5-Yl)Pyridin-2-Amine) and L- Methionine-S-Sulfoximine Phosphate within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl507
b:37.4
occ:1.00
|
O
|
A:HOH2180
|
3.1
|
43.2
|
1.0
|
N
|
A:SER424
|
3.3
|
32.9
|
1.0
|
O
|
A:HOH2152
|
3.4
|
31.1
|
1.0
|
OG
|
A:SER424
|
3.6
|
34.8
|
1.0
|
CB
|
A:SER424
|
3.6
|
33.3
|
1.0
|
N
|
A:LEU423
|
3.8
|
33.7
|
1.0
|
CB
|
A:GLN422
|
3.9
|
35.4
|
1.0
|
CG2
|
A:ILE460
|
4.0
|
32.2
|
1.0
|
CA
|
A:SER424
|
4.1
|
33.6
|
1.0
|
CG1
|
A:ILE460
|
4.1
|
33.0
|
1.0
|
CG
|
A:GLN422
|
4.1
|
36.9
|
1.0
|
CB
|
A:LEU423
|
4.2
|
32.6
|
1.0
|
C
|
A:LEU423
|
4.2
|
32.8
|
1.0
|
CA
|
A:LEU423
|
4.2
|
33.2
|
1.0
|
CD
|
A:GLN422
|
4.4
|
39.8
|
1.0
|
OD1
|
A:ASN464
|
4.5
|
42.9
|
1.0
|
NE2
|
A:GLN422
|
4.5
|
40.7
|
1.0
|
C
|
A:GLN422
|
4.5
|
34.5
|
1.0
|
CB
|
A:ILE460
|
4.5
|
33.1
|
1.0
|
CG2
|
A:VAL324
|
4.7
|
26.2
|
1.0
|
CA
|
A:GLN422
|
4.7
|
35.5
|
1.0
|
CA
|
A:ILE460
|
4.8
|
33.1
|
1.0
|
ND2
|
A:ASN464
|
4.9
|
41.8
|
1.0
|
CD1
|
A:ILE460
|
4.9
|
31.5
|
1.0
|
|
Chlorine binding site 2 out
of 6 in 3zxv
Go back to
Chlorine Binding Sites List in 3zxv
Chlorine binding site 2 out
of 6 in the Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (4-(2-Tert-Butyl- 4-(6-Methoxynaphthalen-2-Yl)-1H-Imidazol-5-Yl)Pyridin-2-Amine) and L- Methionine-S-Sulfoximine Phosphate
 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 Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (4-(2-Tert-Butyl- 4-(6-Methoxynaphthalen-2-Yl)-1H-Imidazol-5-Yl)Pyridin-2-Amine) and L- Methionine-S-Sulfoximine Phosphate within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl507
b:37.1
occ:1.00
|
O
|
B:HOH2162
|
3.1
|
43.3
|
1.0
|
O
|
B:HOH2138
|
3.3
|
31.4
|
1.0
|
N
|
B:SER424
|
3.3
|
32.9
|
1.0
|
OG
|
B:SER424
|
3.6
|
34.7
|
1.0
|
CB
|
B:SER424
|
3.7
|
33.3
|
1.0
|
N
|
B:LEU423
|
3.8
|
33.9
|
1.0
|
CB
|
B:GLN422
|
3.9
|
35.5
|
1.0
|
CG2
|
B:ILE460
|
4.0
|
32.3
|
1.0
|
CA
|
B:SER424
|
4.1
|
33.4
|
1.0
|
CB
|
B:LEU423
|
4.1
|
32.7
|
1.0
|
CG1
|
B:ILE460
|
4.1
|
33.0
|
1.0
|
CG
|
B:GLN422
|
4.1
|
37.0
|
1.0
|
CA
|
B:LEU423
|
4.2
|
33.3
|
1.0
|
C
|
B:LEU423
|
4.2
|
32.9
|
1.0
|
CD
|
B:GLN422
|
4.4
|
39.8
|
1.0
|
C
|
B:GLN422
|
4.4
|
34.6
|
1.0
|
OD1
|
B:ASN464
|
4.5
|
43.2
|
1.0
|
CB
|
B:ILE460
|
4.5
|
33.1
|
1.0
|
NE2
|
B:GLN422
|
4.6
|
40.6
|
1.0
|
CG2
|
B:VAL324
|
4.7
|
26.1
|
1.0
|
CA
|
B:GLN422
|
4.7
|
35.4
|
1.0
|
CA
|
B:ILE460
|
4.8
|
33.1
|
1.0
|
ND2
|
B:ASN464
|
4.9
|
42.1
|
1.0
|
CD1
|
B:ILE460
|
4.9
|
31.4
|
1.0
|
CG1
|
B:VAL324
|
5.0
|
26.7
|
1.0
|
|
Chlorine binding site 3 out
of 6 in 3zxv
Go back to
Chlorine Binding Sites List in 3zxv
Chlorine binding site 3 out
of 6 in the Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (4-(2-Tert-Butyl- 4-(6-Methoxynaphthalen-2-Yl)-1H-Imidazol-5-Yl)Pyridin-2-Amine) and L- Methionine-S-Sulfoximine Phosphate
 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 Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (4-(2-Tert-Butyl- 4-(6-Methoxynaphthalen-2-Yl)-1H-Imidazol-5-Yl)Pyridin-2-Amine) and L- Methionine-S-Sulfoximine Phosphate within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl507
b:37.3
occ:1.00
|
O
|
C:HOH2164
|
3.1
|
43.4
|
1.0
|
N
|
C:SER424
|
3.4
|
33.0
|
1.0
|
O
|
C:HOH2140
|
3.4
|
31.2
|
1.0
|
OG
|
C:SER424
|
3.5
|
34.9
|
1.0
|
CB
|
C:SER424
|
3.7
|
33.3
|
1.0
|
N
|
C:LEU423
|
3.8
|
33.9
|
1.0
|
CB
|
C:GLN422
|
3.9
|
35.5
|
1.0
|
CG2
|
C:ILE460
|
3.9
|
32.2
|
1.0
|
CA
|
C:SER424
|
4.1
|
33.4
|
1.0
|
CG
|
C:GLN422
|
4.1
|
36.8
|
1.0
|
CG1
|
C:ILE460
|
4.1
|
33.1
|
1.0
|
CB
|
C:LEU423
|
4.2
|
32.7
|
1.0
|
CA
|
C:LEU423
|
4.2
|
33.2
|
1.0
|
C
|
C:LEU423
|
4.3
|
33.0
|
1.0
|
CD
|
C:GLN422
|
4.4
|
39.8
|
1.0
|
C
|
C:GLN422
|
4.4
|
34.5
|
1.0
|
OD1
|
C:ASN464
|
4.5
|
43.1
|
1.0
|
CB
|
C:ILE460
|
4.5
|
33.3
|
1.0
|
NE2
|
C:GLN422
|
4.5
|
40.7
|
1.0
|
CG2
|
C:VAL324
|
4.7
|
25.9
|
1.0
|
CA
|
C:GLN422
|
4.7
|
35.5
|
1.0
|
CA
|
C:ILE460
|
4.8
|
33.2
|
1.0
|
ND2
|
C:ASN464
|
4.8
|
41.9
|
1.0
|
CD1
|
C:ILE460
|
4.9
|
31.4
|
1.0
|
OE1
|
C:GLN422
|
5.0
|
40.4
|
1.0
|
|
Chlorine binding site 4 out
of 6 in 3zxv
Go back to
Chlorine Binding Sites List in 3zxv
Chlorine binding site 4 out
of 6 in the Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (4-(2-Tert-Butyl- 4-(6-Methoxynaphthalen-2-Yl)-1H-Imidazol-5-Yl)Pyridin-2-Amine) and L- Methionine-S-Sulfoximine Phosphate
 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 Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (4-(2-Tert-Butyl- 4-(6-Methoxynaphthalen-2-Yl)-1H-Imidazol-5-Yl)Pyridin-2-Amine) and L- Methionine-S-Sulfoximine Phosphate within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Cl507
b:37.1
occ:1.00
|
O
|
D:HOH2167
|
3.2
|
43.3
|
1.0
|
O
|
D:HOH2143
|
3.3
|
31.2
|
1.0
|
N
|
D:SER424
|
3.4
|
32.9
|
1.0
|
OG
|
D:SER424
|
3.5
|
34.8
|
1.0
|
CB
|
D:SER424
|
3.7
|
33.2
|
1.0
|
N
|
D:LEU423
|
3.9
|
33.7
|
1.0
|
CG2
|
D:ILE460
|
3.9
|
32.1
|
1.0
|
CB
|
D:GLN422
|
3.9
|
35.6
|
1.0
|
CG1
|
D:ILE460
|
4.1
|
32.9
|
1.0
|
CB
|
D:LEU423
|
4.1
|
32.6
|
1.0
|
CA
|
D:SER424
|
4.2
|
33.4
|
1.0
|
CG
|
D:GLN422
|
4.2
|
36.9
|
1.0
|
CA
|
D:LEU423
|
4.3
|
33.2
|
1.0
|
C
|
D:LEU423
|
4.3
|
32.9
|
1.0
|
CB
|
D:ILE460
|
4.5
|
33.1
|
1.0
|
C
|
D:GLN422
|
4.5
|
34.7
|
1.0
|
OD1
|
D:ASN464
|
4.5
|
42.9
|
1.0
|
CD
|
D:GLN422
|
4.5
|
39.8
|
1.0
|
NE2
|
D:GLN422
|
4.6
|
40.6
|
1.0
|
CG2
|
D:VAL324
|
4.6
|
26.1
|
1.0
|
CA
|
D:GLN422
|
4.7
|
35.4
|
1.0
|
CA
|
D:ILE460
|
4.8
|
33.1
|
1.0
|
ND2
|
D:ASN464
|
4.9
|
42.0
|
1.0
|
CD1
|
D:ILE460
|
4.9
|
31.2
|
1.0
|
CG1
|
D:VAL324
|
5.0
|
26.7
|
1.0
|
|
Chlorine binding site 5 out
of 6 in 3zxv
Go back to
Chlorine Binding Sites List in 3zxv
Chlorine binding site 5 out
of 6 in the Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (4-(2-Tert-Butyl- 4-(6-Methoxynaphthalen-2-Yl)-1H-Imidazol-5-Yl)Pyridin-2-Amine) and L- Methionine-S-Sulfoximine Phosphate
 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 Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (4-(2-Tert-Butyl- 4-(6-Methoxynaphthalen-2-Yl)-1H-Imidazol-5-Yl)Pyridin-2-Amine) and L- Methionine-S-Sulfoximine Phosphate within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Cl507
b:37.4
occ:1.00
|
O
|
E:HOH2167
|
3.1
|
43.1
|
1.0
|
N
|
E:SER424
|
3.4
|
32.8
|
1.0
|
O
|
E:HOH2142
|
3.5
|
31.3
|
1.0
|
OG
|
E:SER424
|
3.6
|
34.7
|
1.0
|
CB
|
E:SER424
|
3.6
|
33.3
|
1.0
|
N
|
E:LEU423
|
3.8
|
33.7
|
1.0
|
CB
|
E:GLN422
|
3.9
|
35.5
|
1.0
|
CG2
|
E:ILE460
|
3.9
|
32.2
|
1.0
|
CA
|
E:SER424
|
4.1
|
33.4
|
1.0
|
CG
|
E:GLN422
|
4.2
|
36.8
|
1.0
|
CG1
|
E:ILE460
|
4.2
|
32.9
|
1.0
|
CB
|
E:LEU423
|
4.2
|
32.6
|
1.0
|
C
|
E:LEU423
|
4.3
|
32.9
|
1.0
|
CA
|
E:LEU423
|
4.3
|
33.2
|
1.0
|
CD
|
E:GLN422
|
4.5
|
39.8
|
1.0
|
OD1
|
E:ASN464
|
4.5
|
43.1
|
1.0
|
CB
|
E:ILE460
|
4.5
|
32.9
|
1.0
|
C
|
E:GLN422
|
4.5
|
34.6
|
1.0
|
CG2
|
E:VAL324
|
4.6
|
25.9
|
1.0
|
NE2
|
E:GLN422
|
4.7
|
40.7
|
1.0
|
CA
|
E:GLN422
|
4.8
|
35.3
|
1.0
|
CA
|
E:ILE460
|
4.8
|
33.1
|
1.0
|
ND2
|
E:ASN464
|
4.8
|
42.1
|
1.0
|
CD1
|
E:ILE460
|
4.9
|
31.4
|
1.0
|
|
Chlorine binding site 6 out
of 6 in 3zxv
Go back to
Chlorine Binding Sites List in 3zxv
Chlorine binding site 6 out
of 6 in the Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (4-(2-Tert-Butyl- 4-(6-Methoxynaphthalen-2-Yl)-1H-Imidazol-5-Yl)Pyridin-2-Amine) and L- Methionine-S-Sulfoximine Phosphate
 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 Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (4-(2-Tert-Butyl- 4-(6-Methoxynaphthalen-2-Yl)-1H-Imidazol-5-Yl)Pyridin-2-Amine) and L- Methionine-S-Sulfoximine Phosphate within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:Cl507
b:37.2
occ:1.00
|
O
|
F:HOH2150
|
3.1
|
43.3
|
1.0
|
O
|
F:HOH2126
|
3.4
|
31.2
|
1.0
|
N
|
F:SER424
|
3.4
|
32.8
|
1.0
|
OG
|
F:SER424
|
3.6
|
34.6
|
1.0
|
CB
|
F:SER424
|
3.6
|
33.3
|
1.0
|
N
|
F:LEU423
|
3.9
|
33.8
|
1.0
|
CB
|
F:GLN422
|
3.9
|
35.5
|
1.0
|
CG2
|
F:ILE460
|
4.0
|
32.3
|
1.0
|
CG
|
F:GLN422
|
4.1
|
36.8
|
1.0
|
CA
|
F:SER424
|
4.1
|
33.5
|
1.0
|
CB
|
F:LEU423
|
4.2
|
32.7
|
1.0
|
CG1
|
F:ILE460
|
4.2
|
33.0
|
1.0
|
CA
|
F:LEU423
|
4.3
|
33.2
|
1.0
|
C
|
F:LEU423
|
4.3
|
32.8
|
1.0
|
CD
|
F:GLN422
|
4.4
|
39.7
|
1.0
|
C
|
F:GLN422
|
4.5
|
34.6
|
1.0
|
NE2
|
F:GLN422
|
4.5
|
40.6
|
1.0
|
OD1
|
F:ASN464
|
4.5
|
42.9
|
1.0
|
CB
|
F:ILE460
|
4.6
|
33.1
|
1.0
|
CA
|
F:GLN422
|
4.7
|
35.4
|
1.0
|
CG2
|
F:VAL324
|
4.7
|
25.9
|
1.0
|
ND2
|
F:ASN464
|
4.9
|
42.0
|
1.0
|
CA
|
F:ILE460
|
4.9
|
33.2
|
1.0
|
CG1
|
F:VAL324
|
4.9
|
26.8
|
1.0
|
OE1
|
F:GLN422
|
5.0
|
40.4
|
1.0
|
|
Reference:
J.Gising,
M.T.Nilsson,
L.R.Odell,
S.Yahiaoui,
M.Lindh,
H.Iyer,
A.M.Sinha,
B.R.Srinivasa,
M.Larhed,
S.L.Mowbray,
A.Karlen.
Trisubstituted Imidazoles As Mycobacterium Tuberculosis Glutamine Synthetase Inhibitors. J.Med.Chem. V. 55 2894 2012.
ISSN: ISSN 0022-2623
PubMed: 22369127
DOI: 10.1021/JM201212H
Page generated: Sun Jul 21 08:38:47 2024
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