Sodium in PDB 8otm: Structure of Inha From Mycobacterium Tuberculosis in Complex with N- ((1-(3-Hydroxy-4-Phenoxybenzyl)-1H-1,2,3-Triazol-4-Yl)Methyl)-2-Oxo- 2H-Chromene-3-Carboxamide
Enzymatic activity of Structure of Inha From Mycobacterium Tuberculosis in Complex with N- ((1-(3-Hydroxy-4-Phenoxybenzyl)-1H-1,2,3-Triazol-4-Yl)Methyl)-2-Oxo- 2H-Chromene-3-Carboxamide
All present enzymatic activity of Structure of Inha From Mycobacterium Tuberculosis in Complex with N- ((1-(3-Hydroxy-4-Phenoxybenzyl)-1H-1,2,3-Triazol-4-Yl)Methyl)-2-Oxo- 2H-Chromene-3-Carboxamide:
1.3.1.9;
Protein crystallography data
The structure of Structure of Inha From Mycobacterium Tuberculosis in Complex with N- ((1-(3-Hydroxy-4-Phenoxybenzyl)-1H-1,2,3-Triazol-4-Yl)Methyl)-2-Oxo- 2H-Chromene-3-Carboxamide, PDB code: 8otm
was solved by
M.Chebaiki,
L.Maveyraud,
R.Tamhaev,
C.Lherbet,
L.Mourey,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
79.07 /
1.60
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
90.588,
92.784,
90.751,
90,
119.2,
90
|
R / Rfree (%)
|
15.9 /
17.8
|
Sodium Binding Sites:
The binding sites of Sodium atom in the Structure of Inha From Mycobacterium Tuberculosis in Complex with N- ((1-(3-Hydroxy-4-Phenoxybenzyl)-1H-1,2,3-Triazol-4-Yl)Methyl)-2-Oxo- 2H-Chromene-3-Carboxamide
(pdb code 8otm). This binding sites where shown within
5.0 Angstroms radius around Sodium atom.
In total 5 binding sites of Sodium where determined in the
Structure of Inha From Mycobacterium Tuberculosis in Complex with N- ((1-(3-Hydroxy-4-Phenoxybenzyl)-1H-1,2,3-Triazol-4-Yl)Methyl)-2-Oxo- 2H-Chromene-3-Carboxamide, PDB code: 8otm:
Jump to Sodium binding site number:
1;
2;
3;
4;
5;
Sodium binding site 1 out
of 5 in 8otm
Go back to
Sodium Binding Sites List in 8otm
Sodium binding site 1 out
of 5 in the Structure of Inha From Mycobacterium Tuberculosis in Complex with N- ((1-(3-Hydroxy-4-Phenoxybenzyl)-1H-1,2,3-Triazol-4-Yl)Methyl)-2-Oxo- 2H-Chromene-3-Carboxamide
Mono view
Stereo pair view
|
A full contact list of Sodium with other atoms in the Na binding
site number 1 of Structure of Inha From Mycobacterium Tuberculosis in Complex with N- ((1-(3-Hydroxy-4-Phenoxybenzyl)-1H-1,2,3-Triazol-4-Yl)Methyl)-2-Oxo- 2H-Chromene-3-Carboxamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Na305
b:19.8
occ:0.81
|
O
|
A:HOH646
|
2.2
|
37.4
|
1.0
|
O
|
A:HOH588
|
2.3
|
33.7
|
1.0
|
O
|
A:HOH655
|
2.4
|
31.9
|
1.0
|
O
|
A:ASP223
|
2.4
|
17.2
|
1.0
|
O
|
A:ALA226
|
2.4
|
16.9
|
1.0
|
O
|
A:GLN224
|
2.7
|
22.4
|
1.0
|
C
|
A:GLN224
|
3.3
|
19.8
|
1.0
|
C
|
A:ALA226
|
3.5
|
16.6
|
1.0
|
C
|
A:ASP223
|
3.5
|
16.9
|
1.0
|
CA
|
A:GLN224
|
3.6
|
18.5
|
1.0
|
N
|
A:GLN224
|
4.0
|
16.4
|
1.0
|
N
|
A:ALA226
|
4.0
|
17.0
|
1.0
|
N
|
A:GLY229
|
4.2
|
17.6
|
1.0
|
CA
|
A:ALA226
|
4.3
|
16.7
|
1.0
|
O
|
A:HOH422
|
4.3
|
49.4
|
1.0
|
N
|
A:ARG225
|
4.3
|
18.1
|
1.0
|
CA
|
A:GLY229
|
4.3
|
17.3
|
1.0
|
N
|
A:PRO227
|
4.4
|
16.5
|
1.0
|
O
|
A:HOH551
|
4.4
|
31.9
|
1.0
|
CA
|
A:PRO227
|
4.4
|
17.2
|
1.0
|
C
|
A:ARG225
|
4.4
|
18.1
|
1.0
|
C
|
A:PRO227
|
4.5
|
18.3
|
1.0
|
O
|
A:PRO227
|
4.5
|
20.0
|
1.0
|
CB
|
A:ALA226
|
4.6
|
16.7
|
1.0
|
CA
|
A:ASP223
|
4.8
|
15.4
|
1.0
|
O
|
A:ARG225
|
4.9
|
17.8
|
1.0
|
O2
|
A:EDO304
|
4.9
|
24.7
|
0.7
|
CA
|
A:ARG225
|
4.9
|
18.6
|
1.0
|
CB
|
A:GLN224
|
5.0
|
22.0
|
1.0
|
OD1
|
A:ASP223
|
5.0
|
19.1
|
1.0
|
|
Sodium binding site 2 out
of 5 in 8otm
Go back to
Sodium Binding Sites List in 8otm
Sodium binding site 2 out
of 5 in the Structure of Inha From Mycobacterium Tuberculosis in Complex with N- ((1-(3-Hydroxy-4-Phenoxybenzyl)-1H-1,2,3-Triazol-4-Yl)Methyl)-2-Oxo- 2H-Chromene-3-Carboxamide
Mono view
Stereo pair view
|
A full contact list of Sodium with other atoms in the Na binding
site number 2 of Structure of Inha From Mycobacterium Tuberculosis in Complex with N- ((1-(3-Hydroxy-4-Phenoxybenzyl)-1H-1,2,3-Triazol-4-Yl)Methyl)-2-Oxo- 2H-Chromene-3-Carboxamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Na304
b:24.9
occ:0.82
|
O
|
B:HOH615
|
2.4
|
39.0
|
1.0
|
O
|
B:HOH464
|
2.4
|
43.5
|
1.0
|
O
|
B:ASP223
|
2.4
|
23.3
|
1.0
|
O
|
B:ALA226
|
2.5
|
18.2
|
1.0
|
O
|
B:GLN224
|
2.8
|
25.2
|
1.0
|
C
|
B:GLN224
|
3.4
|
23.7
|
1.0
|
C
|
B:ALA226
|
3.5
|
18.5
|
1.0
|
C
|
B:ASP223
|
3.5
|
22.4
|
1.0
|
CA
|
B:GLN224
|
3.6
|
23.9
|
1.0
|
N
|
B:GLN224
|
4.0
|
22.6
|
1.0
|
N
|
B:ALA226
|
4.1
|
19.4
|
1.0
|
N
|
B:GLY229
|
4.2
|
20.4
|
1.0
|
CA
|
B:GLY229
|
4.2
|
19.8
|
1.0
|
CA
|
B:ALA226
|
4.3
|
19.1
|
1.0
|
N
|
B:ARG225
|
4.4
|
22.2
|
1.0
|
O
|
B:HOH485
|
4.4
|
41.6
|
1.0
|
O
|
B:HOH533
|
4.4
|
39.1
|
1.0
|
N
|
B:PRO227
|
4.4
|
18.4
|
1.0
|
CA
|
B:PRO227
|
4.4
|
19.2
|
1.0
|
O
|
B:PRO227
|
4.5
|
20.3
|
1.0
|
C
|
B:PRO227
|
4.5
|
19.7
|
1.0
|
C
|
B:ARG225
|
4.5
|
22.4
|
1.0
|
CB
|
B:ALA226
|
4.8
|
19.5
|
1.0
|
O1
|
B:EDO303
|
4.8
|
34.5
|
0.8
|
CA
|
B:ASP223
|
4.8
|
21.2
|
1.0
|
OD1
|
B:ASP223
|
5.0
|
24.6
|
1.0
|
O
|
B:ARG225
|
5.0
|
22.5
|
1.0
|
CA
|
B:ARG225
|
5.0
|
23.3
|
1.0
|
CG
|
B:ASP223
|
5.0
|
26.7
|
1.0
|
|
Sodium binding site 3 out
of 5 in 8otm
Go back to
Sodium Binding Sites List in 8otm
Sodium binding site 3 out
of 5 in the Structure of Inha From Mycobacterium Tuberculosis in Complex with N- ((1-(3-Hydroxy-4-Phenoxybenzyl)-1H-1,2,3-Triazol-4-Yl)Methyl)-2-Oxo- 2H-Chromene-3-Carboxamide
Mono view
Stereo pair view
|
A full contact list of Sodium with other atoms in the Na binding
site number 3 of Structure of Inha From Mycobacterium Tuberculosis in Complex with N- ((1-(3-Hydroxy-4-Phenoxybenzyl)-1H-1,2,3-Triazol-4-Yl)Methyl)-2-Oxo- 2H-Chromene-3-Carboxamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Na304
b:21.1
occ:0.78
|
O
|
C:HOH662
|
2.2
|
36.1
|
1.0
|
O
|
C:ASP223
|
2.4
|
17.3
|
1.0
|
O
|
C:ALA226
|
2.4
|
15.5
|
1.0
|
O
|
C:HOH628
|
2.4
|
34.3
|
1.0
|
O
|
C:HOH669
|
2.5
|
40.9
|
1.0
|
O
|
C:GLN224
|
2.6
|
20.7
|
1.0
|
C
|
C:GLN224
|
3.2
|
19.1
|
1.0
|
C
|
C:ALA226
|
3.5
|
15.8
|
1.0
|
C
|
C:ASP223
|
3.5
|
17.1
|
1.0
|
CA
|
C:GLN224
|
3.6
|
18.6
|
1.0
|
N
|
C:GLN224
|
4.0
|
17.1
|
1.0
|
O
|
C:HOH518
|
4.0
|
47.7
|
1.0
|
N
|
C:ALA226
|
4.0
|
16.6
|
1.0
|
N
|
C:GLY229
|
4.2
|
17.1
|
1.0
|
O
|
C:HOH527
|
4.2
|
39.3
|
1.0
|
N
|
C:ARG225
|
4.2
|
18.4
|
1.0
|
O
|
C:HOH523
|
4.3
|
35.7
|
1.0
|
CA
|
C:GLY229
|
4.3
|
16.6
|
1.0
|
CA
|
C:ALA226
|
4.3
|
15.5
|
1.0
|
C
|
C:ARG225
|
4.4
|
18.4
|
1.0
|
N
|
C:PRO227
|
4.4
|
15.5
|
1.0
|
CA
|
C:PRO227
|
4.4
|
15.6
|
1.0
|
O
|
C:HOH584
|
4.4
|
52.7
|
1.0
|
O
|
C:PRO227
|
4.4
|
19.5
|
1.0
|
C
|
C:PRO227
|
4.4
|
16.8
|
1.0
|
CB
|
C:ALA226
|
4.7
|
15.1
|
1.0
|
CA
|
C:ASP223
|
4.8
|
15.3
|
1.0
|
CA
|
C:ARG225
|
4.8
|
19.6
|
1.0
|
OD1
|
C:ASP223
|
4.9
|
17.1
|
1.0
|
O
|
C:ARG225
|
4.9
|
18.7
|
1.0
|
|
Sodium binding site 4 out
of 5 in 8otm
Go back to
Sodium Binding Sites List in 8otm
Sodium binding site 4 out
of 5 in the Structure of Inha From Mycobacterium Tuberculosis in Complex with N- ((1-(3-Hydroxy-4-Phenoxybenzyl)-1H-1,2,3-Triazol-4-Yl)Methyl)-2-Oxo- 2H-Chromene-3-Carboxamide
Mono view
Stereo pair view
|
A full contact list of Sodium with other atoms in the Na binding
site number 4 of Structure of Inha From Mycobacterium Tuberculosis in Complex with N- ((1-(3-Hydroxy-4-Phenoxybenzyl)-1H-1,2,3-Triazol-4-Yl)Methyl)-2-Oxo- 2H-Chromene-3-Carboxamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Na303
b:22.5
occ:0.75
|
O
|
D:HOH604
|
2.2
|
39.0
|
1.0
|
O
|
D:HOH599
|
2.2
|
41.4
|
1.0
|
O
|
D:ALA226
|
2.4
|
18.7
|
1.0
|
O
|
D:ASP223
|
2.5
|
21.1
|
1.0
|
O
|
D:HOH611
|
2.5
|
43.9
|
1.0
|
O
|
D:GLN224
|
2.7
|
24.7
|
1.0
|
C
|
D:GLN224
|
3.3
|
23.2
|
1.0
|
C
|
D:ALA226
|
3.4
|
18.9
|
1.0
|
C
|
D:ASP223
|
3.6
|
21.5
|
1.0
|
CA
|
D:GLN224
|
3.7
|
23.6
|
1.0
|
N
|
D:ALA226
|
4.0
|
19.7
|
1.0
|
O
|
D:HOH590
|
4.1
|
53.3
|
1.0
|
N
|
D:GLN224
|
4.1
|
22.1
|
1.0
|
N
|
D:GLY229
|
4.2
|
20.1
|
1.0
|
CA
|
D:ALA226
|
4.2
|
18.9
|
1.0
|
N
|
D:PRO227
|
4.3
|
18.3
|
1.0
|
CA
|
D:PRO227
|
4.3
|
18.2
|
1.0
|
N
|
D:ARG225
|
4.3
|
21.3
|
1.0
|
CA
|
D:GLY229
|
4.3
|
20.0
|
1.0
|
C
|
D:ARG225
|
4.3
|
20.9
|
1.0
|
C
|
D:PRO227
|
4.4
|
19.1
|
1.0
|
O
|
D:PRO227
|
4.5
|
20.1
|
1.0
|
CB
|
D:ALA226
|
4.7
|
19.1
|
1.0
|
O
|
D:HOH488
|
4.7
|
38.6
|
1.0
|
O
|
D:ARG225
|
4.8
|
20.5
|
1.0
|
CA
|
D:ASP223
|
4.9
|
20.6
|
1.0
|
CA
|
D:ARG225
|
4.9
|
22.1
|
1.0
|
N
|
D:ILE228
|
5.0
|
19.3
|
1.0
|
|
Sodium binding site 5 out
of 5 in 8otm
Go back to
Sodium Binding Sites List in 8otm
Sodium binding site 5 out
of 5 in the Structure of Inha From Mycobacterium Tuberculosis in Complex with N- ((1-(3-Hydroxy-4-Phenoxybenzyl)-1H-1,2,3-Triazol-4-Yl)Methyl)-2-Oxo- 2H-Chromene-3-Carboxamide
Mono view
Stereo pair view
|
A full contact list of Sodium with other atoms in the Na binding
site number 5 of Structure of Inha From Mycobacterium Tuberculosis in Complex with N- ((1-(3-Hydroxy-4-Phenoxybenzyl)-1H-1,2,3-Triazol-4-Yl)Methyl)-2-Oxo- 2H-Chromene-3-Carboxamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Na304
b:33.0
occ:0.43
|
O
|
D:HOH430
|
2.2
|
44.1
|
1.0
|
OD1
|
D:ASP248
|
2.7
|
32.2
|
1.0
|
O
|
D:HOH490
|
2.8
|
32.1
|
1.0
|
O
|
D:LEU246
|
3.0
|
19.8
|
1.0
|
O
|
D:SER247
|
3.0
|
20.3
|
1.0
|
NH1
|
D:ARG185
|
3.0
|
26.1
|
1.0
|
C
|
D:SER247
|
3.1
|
19.7
|
1.0
|
O
|
D:GLY141
|
3.3
|
22.1
|
1.0
|
N
|
D:ASP248
|
3.5
|
19.7
|
1.0
|
NZ
|
D:LYS8
|
3.6
|
34.7
|
1.0
|
CE
|
D:LYS8
|
3.7
|
33.9
|
1.0
|
CG
|
D:ASP248
|
3.7
|
31.3
|
1.0
|
CA
|
D:ASP248
|
3.8
|
20.6
|
1.0
|
C
|
D:LEU246
|
3.8
|
19.0
|
1.0
|
CA
|
D:SER247
|
3.9
|
18.5
|
1.0
|
N
|
D:SER247
|
4.2
|
18.4
|
1.0
|
O
|
D:HOH612
|
4.2
|
42.1
|
1.0
|
O
|
D:HOH470
|
4.3
|
30.8
|
1.0
|
CZ
|
D:ARG185
|
4.3
|
25.4
|
1.0
|
CD
|
D:LYS8
|
4.3
|
30.2
|
1.0
|
CB
|
D:ASP248
|
4.4
|
24.1
|
1.0
|
C
|
D:GLY141
|
4.5
|
20.9
|
1.0
|
OD2
|
D:ASP248
|
4.7
|
36.7
|
1.0
|
CB
|
D:SER143
|
4.9
|
17.5
|
1.0
|
CA
|
D:LEU246
|
4.9
|
17.9
|
1.0
|
NH2
|
D:ARG185
|
5.0
|
27.8
|
1.0
|
|
Reference:
M.Chebaiki,
E.Delfourne,
R.Tamhaev,
S.Danoun,
F.Rodriguez,
P.Hoffmann,
E.Grosjean,
F.Goncalves,
J.Azema-Despeyroux,
A.Pal,
J.Kordulakova,
N.Preuilh,
S.Britton,
P.Constant,
H.Marrakchi,
L.Maveyraud,
L.Mourey,
C.Lherbet.
Discovery of New Diaryl Ether Inhibitors Against Mycobacterium Tuberculosis Targeting the Minor Portal of Inha. Eur.J.Med.Chem. V. 259 15646 2023.
ISSN: ISSN 0223-5234
PubMed: 37482022
DOI: 10.1016/J.EJMECH.2023.115646
Page generated: Wed Oct 9 12:47:35 2024
|