Iodine in PDB 5n1c: Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2
Protein crystallography data
The structure of Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2, PDB code: 5n1c
was solved by
R.Wintjens,
A.Wohlkonig,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
57.10 /
2.60
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
59.430,
75.040,
88.000,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
24 /
30.8
|
Iodine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
17;
Binding sites:
The binding sites of Iodine atom in the Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2
(pdb code 5n1c). This binding sites where shown within
5.0 Angstroms radius around Iodine atom.
In total 17 binding sites of Iodine where determined in the
Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2, PDB code: 5n1c:
Jump to Iodine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Iodine binding site 1 out
of 17 in 5n1c
Go back to
Iodine Binding Sites List in 5n1c
Iodine binding site 1 out
of 17 in the Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2
Mono view
Stereo pair view
|
A full contact list of Iodine with other atoms in the I binding
site number 1 of Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:I52
b:77.4
occ:1.00
|
I1
|
A:TYI52
|
0.0
|
77.4
|
1.0
|
CE1
|
A:TYI52
|
2.1
|
57.3
|
1.0
|
O
|
A:HOH405
|
2.6
|
25.1
|
1.0
|
CZ
|
A:TYI52
|
2.9
|
55.3
|
1.0
|
OH
|
A:TYI52
|
3.0
|
54.0
|
1.0
|
CD1
|
A:TYI52
|
3.1
|
53.1
|
1.0
|
CD
|
A:ARG48
|
3.9
|
59.8
|
1.0
|
CB
|
A:ARG48
|
4.2
|
47.1
|
1.0
|
CE2
|
A:TYI52
|
4.3
|
55.9
|
1.0
|
CG
|
A:ARG48
|
4.3
|
53.8
|
1.0
|
CG
|
A:TYI52
|
4.4
|
47.5
|
1.0
|
NE
|
A:ARG48
|
4.6
|
70.2
|
1.0
|
CE
|
A:MET51
|
4.7
|
41.1
|
1.0
|
CD2
|
A:TYI52
|
4.8
|
52.7
|
1.0
|
|
Iodine binding site 2 out
of 17 in 5n1c
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Iodine Binding Sites List in 5n1c
Iodine binding site 2 out
of 17 in the Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2
Mono view
Stereo pair view
|
A full contact list of Iodine with other atoms in the I binding
site number 2 of Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:I52
b:66.2
occ:1.00
|
I2
|
A:TYI52
|
0.0
|
66.2
|
1.0
|
CE2
|
A:TYI52
|
2.1
|
55.9
|
1.0
|
CZ
|
A:TYI52
|
3.1
|
55.3
|
1.0
|
CD2
|
A:TYI52
|
3.1
|
52.7
|
1.0
|
OH
|
A:TYI52
|
3.2
|
54.0
|
1.0
|
OG1
|
A:THR37
|
3.5
|
45.0
|
1.0
|
C
|
A:ASP57
|
3.5
|
41.9
|
1.0
|
CA
|
A:ASP57
|
3.6
|
43.0
|
1.0
|
N
|
A:LYS58
|
3.8
|
40.2
|
1.0
|
CG2
|
A:THR37
|
3.9
|
41.4
|
1.0
|
O
|
A:ASP57
|
4.0
|
38.3
|
1.0
|
O
|
A:PHE55
|
4.0
|
40.5
|
1.0
|
N
|
A:ASP57
|
4.1
|
48.0
|
1.0
|
CB
|
A:THR37
|
4.2
|
40.2
|
1.0
|
CG
|
A:MET51
|
4.3
|
39.5
|
1.0
|
CE
|
A:MET51
|
4.4
|
41.1
|
1.0
|
CA
|
A:LYS58
|
4.4
|
39.3
|
1.0
|
CE1
|
A:TYI52
|
4.4
|
57.3
|
1.0
|
CG
|
A:TYI52
|
4.4
|
47.5
|
1.0
|
SD
|
A:MET51
|
4.5
|
38.2
|
1.0
|
C
|
A:ALA56
|
4.6
|
50.0
|
1.0
|
O
|
A:ALA56
|
4.7
|
55.3
|
1.0
|
CB
|
A:PHE55
|
4.7
|
39.6
|
1.0
|
C
|
A:PHE55
|
4.8
|
42.6
|
1.0
|
CD1
|
A:TYI52
|
5.0
|
53.1
|
1.0
|
CB
|
A:ASP57
|
5.0
|
48.0
|
1.0
|
|
Iodine binding site 3 out
of 17 in 5n1c
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Iodine Binding Sites List in 5n1c
Iodine binding site 3 out
of 17 in the Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2
Mono view
Stereo pair view
|
A full contact list of Iodine with other atoms in the I binding
site number 3 of Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:I133
b:56.8
occ:1.00
|
I1
|
A:TYI133
|
0.0
|
56.8
|
1.0
|
CE1
|
A:TYI133
|
2.1
|
50.6
|
1.0
|
CZ
|
A:TYI133
|
3.0
|
52.1
|
1.0
|
OH
|
A:TYI133
|
3.1
|
45.5
|
1.0
|
CD1
|
A:TYI133
|
3.2
|
47.9
|
1.0
|
CG
|
A:GLU67
|
4.0
|
41.2
|
1.0
|
CG1
|
A:VAL129
|
4.0
|
47.7
|
1.0
|
CG2
|
A:VAL129
|
4.0
|
45.9
|
1.0
|
CA
|
A:GLU67
|
4.2
|
32.3
|
1.0
|
CG
|
A:GLU70
|
4.3
|
32.3
|
1.0
|
CE2
|
A:TYI133
|
4.3
|
59.8
|
1.0
|
CB
|
A:VAL129
|
4.4
|
46.5
|
1.0
|
CA
|
A:VAL129
|
4.4
|
43.0
|
1.0
|
CG
|
A:TYI133
|
4.5
|
48.0
|
1.0
|
CB
|
A:GLU70
|
4.5
|
29.9
|
1.0
|
N
|
A:GLU67
|
4.6
|
30.3
|
1.0
|
CB
|
A:GLU67
|
4.6
|
36.5
|
1.0
|
CG1
|
A:VAL66
|
4.7
|
31.2
|
1.0
|
CB
|
A:ARG132
|
4.7
|
42.2
|
1.0
|
O
|
A:VAL129
|
4.8
|
43.0
|
1.0
|
CD2
|
A:TYI133
|
4.9
|
56.1
|
1.0
|
OE2
|
A:GLU67
|
4.9
|
56.0
|
1.0
|
|
Iodine binding site 4 out
of 17 in 5n1c
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Iodine Binding Sites List in 5n1c
Iodine binding site 4 out
of 17 in the Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2
Mono view
Stereo pair view
|
A full contact list of Iodine with other atoms in the I binding
site number 4 of Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:I133
b:0.5
occ:1.00
|
I2
|
A:TYI133
|
0.0
|
0.5
|
1.0
|
CE2
|
A:TYI133
|
2.0
|
59.8
|
1.0
|
CZ
|
A:TYI133
|
2.9
|
52.1
|
1.0
|
CD2
|
A:TYI133
|
3.0
|
56.1
|
1.0
|
OH
|
A:TYI133
|
3.1
|
45.5
|
1.0
|
CA
|
A:GLN71
|
4.0
|
27.6
|
1.0
|
N
|
A:GLN71
|
4.2
|
27.3
|
1.0
|
CG
|
A:TYI133
|
4.3
|
48.0
|
1.0
|
CE1
|
A:TYI133
|
4.3
|
50.6
|
1.0
|
CB
|
A:GLN71
|
4.4
|
27.6
|
1.0
|
SD
|
A:MET74
|
4.5
|
59.1
|
1.0
|
C
|
A:GLU70
|
4.8
|
28.6
|
1.0
|
O
|
A:GLU67
|
4.8
|
31.8
|
1.0
|
CD1
|
A:TYI133
|
4.8
|
47.9
|
1.0
|
|
Iodine binding site 5 out
of 17 in 5n1c
Go back to
Iodine Binding Sites List in 5n1c
Iodine binding site 5 out
of 17 in the Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2
Mono view
Stereo pair view
|
A full contact list of Iodine with other atoms in the I binding
site number 5 of Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:I52
b:87.1
occ:1.00
|
I1
|
B:TYI52
|
0.0
|
87.1
|
1.0
|
CE1
|
B:TYI52
|
2.1
|
68.0
|
1.0
|
CZ
|
B:TYI52
|
2.9
|
69.0
|
1.0
|
OH
|
B:TYI52
|
2.9
|
62.6
|
1.0
|
CD1
|
B:TYI52
|
3.1
|
62.7
|
1.0
|
CD
|
B:ARG48
|
3.9
|
65.7
|
1.0
|
CB
|
B:ARG48
|
4.1
|
64.4
|
1.0
|
CG
|
B:ARG48
|
4.3
|
66.7
|
1.0
|
CE
|
B:MET51
|
4.3
|
49.9
|
1.0
|
CE2
|
B:TYI52
|
4.3
|
71.3
|
1.0
|
CG
|
B:TYI52
|
4.4
|
62.9
|
1.0
|
CD2
|
B:TYI52
|
4.8
|
68.9
|
1.0
|
NH1
|
B:ARG48
|
4.9
|
61.4
|
1.0
|
NE
|
B:ARG48
|
4.9
|
68.6
|
1.0
|
|
Iodine binding site 6 out
of 17 in 5n1c
Go back to
Iodine Binding Sites List in 5n1c
Iodine binding site 6 out
of 17 in the Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2
Mono view
Stereo pair view
|
A full contact list of Iodine with other atoms in the I binding
site number 6 of Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:I52
b:82.9
occ:1.00
|
I2
|
B:TYI52
|
0.0
|
82.9
|
1.0
|
CE2
|
B:TYI52
|
2.1
|
71.3
|
1.0
|
CZ
|
B:TYI52
|
3.0
|
69.0
|
1.0
|
CD2
|
B:TYI52
|
3.1
|
68.9
|
1.0
|
OH
|
B:TYI52
|
3.2
|
62.6
|
1.0
|
C
|
B:ASP57
|
3.6
|
45.2
|
1.0
|
CA
|
B:ASP57
|
3.6
|
50.3
|
1.0
|
N
|
B:LYS58
|
3.7
|
41.1
|
1.0
|
CG2
|
B:THR37
|
3.9
|
34.4
|
1.0
|
O
|
B:PHE55
|
4.1
|
47.6
|
1.0
|
O
|
B:ASP57
|
4.1
|
42.0
|
1.0
|
N
|
B:ASP57
|
4.1
|
52.5
|
1.0
|
OG1
|
B:THR37
|
4.1
|
33.5
|
1.0
|
CB
|
B:THR37
|
4.2
|
34.2
|
1.0
|
CA
|
B:LYS58
|
4.4
|
41.5
|
1.0
|
CE1
|
B:TYI52
|
4.4
|
68.0
|
1.0
|
CG
|
B:TYI52
|
4.4
|
62.9
|
1.0
|
CG
|
B:MET51
|
4.5
|
55.2
|
1.0
|
C
|
B:ALA56
|
4.6
|
51.7
|
1.0
|
SD
|
B:MET51
|
4.7
|
53.7
|
1.0
|
CE
|
B:MET51
|
4.7
|
49.9
|
1.0
|
O
|
B:ALA56
|
4.7
|
52.4
|
1.0
|
CB
|
B:PHE55
|
4.8
|
55.7
|
1.0
|
C
|
B:PHE55
|
4.8
|
54.3
|
1.0
|
CB
|
B:ASP57
|
4.9
|
50.4
|
1.0
|
CD1
|
B:TYI52
|
5.0
|
62.7
|
1.0
|
|
Iodine binding site 7 out
of 17 in 5n1c
Go back to
Iodine Binding Sites List in 5n1c
Iodine binding site 7 out
of 17 in the Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2
Mono view
Stereo pair view
|
A full contact list of Iodine with other atoms in the I binding
site number 7 of Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:I133
b:76.5
occ:1.00
|
I1
|
B:TYI133
|
0.0
|
76.5
|
1.0
|
CE1
|
B:TYI133
|
2.1
|
82.8
|
1.0
|
CZ
|
B:TYI133
|
3.0
|
87.0
|
1.0
|
CD1
|
B:TYI133
|
3.1
|
79.7
|
1.0
|
OH
|
B:TYI133
|
3.1
|
70.5
|
1.0
|
NH1
|
B:ARG132
|
3.6
|
69.6
|
1.0
|
CD
|
B:ARG132
|
3.8
|
75.5
|
1.0
|
CG
|
B:GLU67
|
3.9
|
76.4
|
1.0
|
CG1
|
B:VAL129
|
4.1
|
53.0
|
1.0
|
CG2
|
B:VAL129
|
4.1
|
51.8
|
1.0
|
CZ
|
B:ARG132
|
4.1
|
73.1
|
1.0
|
NE
|
B:ARG132
|
4.2
|
74.8
|
1.0
|
CA
|
B:GLU67
|
4.3
|
61.7
|
1.0
|
CE2
|
B:TYI133
|
4.4
|
97.5
|
1.0
|
CB
|
B:VAL129
|
4.4
|
51.7
|
1.0
|
CG
|
B:TYI133
|
4.4
|
77.1
|
1.0
|
CG
|
B:GLU70
|
4.4
|
50.6
|
1.0
|
CA
|
B:VAL129
|
4.5
|
51.6
|
1.0
|
OE2
|
B:GLU67
|
4.5
|
90.1
|
1.0
|
CB
|
B:GLU67
|
4.6
|
69.3
|
1.0
|
CB
|
B:ARG132
|
4.6
|
66.6
|
1.0
|
CB
|
B:GLU70
|
4.7
|
50.0
|
1.0
|
N
|
B:GLU67
|
4.7
|
53.3
|
1.0
|
CD
|
B:GLU67
|
4.8
|
85.8
|
1.0
|
O
|
B:VAL129
|
4.8
|
65.2
|
1.0
|
CG
|
B:ARG132
|
4.8
|
71.9
|
1.0
|
CD2
|
B:TYI133
|
4.9
|
86.8
|
1.0
|
|
Iodine binding site 8 out
of 17 in 5n1c
Go back to
Iodine Binding Sites List in 5n1c
Iodine binding site 8 out
of 17 in the Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2
Mono view
Stereo pair view
|
A full contact list of Iodine with other atoms in the I binding
site number 8 of Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:I133
b:0.0
occ:1.00
|
I2
|
B:TYI133
|
0.0
|
0.0
|
1.0
|
CE2
|
B:TYI133
|
2.1
|
97.5
|
1.0
|
CD2
|
B:TYI133
|
3.0
|
86.8
|
1.0
|
CZ
|
B:TYI133
|
3.1
|
87.0
|
1.0
|
OH
|
B:TYI133
|
3.3
|
70.5
|
1.0
|
CG
|
B:GLN71
|
3.6
|
69.7
|
1.0
|
CA
|
B:GLN71
|
4.0
|
59.5
|
1.0
|
N
|
B:GLN71
|
4.2
|
55.3
|
1.0
|
CG
|
B:TYI133
|
4.3
|
77.1
|
1.0
|
CB
|
B:GLN71
|
4.4
|
61.6
|
1.0
|
CE1
|
B:TYI133
|
4.4
|
82.8
|
1.0
|
C
|
B:GLU70
|
4.8
|
52.4
|
1.0
|
CD
|
B:GLN71
|
4.9
|
76.8
|
1.0
|
SD
|
B:MET74
|
4.9
|
69.7
|
1.0
|
CD1
|
B:TYI133
|
4.9
|
79.7
|
1.0
|
O
|
B:GLU67
|
4.9
|
62.4
|
1.0
|
|
Iodine binding site 9 out
of 17 in 5n1c
Go back to
Iodine Binding Sites List in 5n1c
Iodine binding site 9 out
of 17 in the Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2
Mono view
Stereo pair view
|
A full contact list of Iodine with other atoms in the I binding
site number 9 of Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:I301
b:0.4
occ:1.00
|
CD2
|
A:TRP100
|
4.0
|
27.0
|
1.0
|
CG
|
A:TRP100
|
4.0
|
27.8
|
1.0
|
CE3
|
A:TRP100
|
4.2
|
26.3
|
1.0
|
CB
|
A:TRP100
|
4.2
|
28.2
|
1.0
|
CB
|
A:SER134
|
4.3
|
39.6
|
1.0
|
CD1
|
A:LEU167
|
4.3
|
30.4
|
1.0
|
CE2
|
A:TRP100
|
4.5
|
25.4
|
1.0
|
CD1
|
A:TRP100
|
4.6
|
26.5
|
1.0
|
CE
|
A:MET77
|
4.7
|
34.2
|
1.0
|
CB
|
A:LEU167
|
4.8
|
29.5
|
1.0
|
NE1
|
A:TRP100
|
4.8
|
24.8
|
1.0
|
CZ3
|
A:TRP100
|
4.8
|
27.0
|
1.0
|
|
Iodine binding site 10 out
of 17 in 5n1c
Go back to
Iodine Binding Sites List in 5n1c
Iodine binding site 10 out
of 17 in the Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2
Mono view
Stereo pair view
|
A full contact list of Iodine with other atoms in the I binding
site number 10 of Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:I302
b:0.3
occ:1.00
|
OE1
|
A:GLN154
|
3.5
|
42.7
|
1.0
|
O
|
A:MET198
|
3.6
|
43.5
|
1.0
|
CB
|
A:ALA152
|
3.7
|
27.3
|
1.0
|
CE
|
A:MET198
|
3.8
|
52.7
|
1.0
|
CD1
|
A:LEU151
|
3.9
|
39.4
|
1.0
|
N
|
A:ALA152
|
4.1
|
29.3
|
1.0
|
CD
|
B:ARG193
|
4.1
|
52.6
|
1.0
|
CB
|
A:MET198
|
4.2
|
40.9
|
1.0
|
CA
|
A:MET198
|
4.3
|
37.2
|
1.0
|
C
|
A:MET198
|
4.4
|
37.5
|
1.0
|
CD
|
A:GLN154
|
4.4
|
43.2
|
1.0
|
CA
|
A:ALA152
|
4.5
|
28.9
|
1.0
|
CG
|
A:MET198
|
4.6
|
44.0
|
1.0
|
NH1
|
B:ARG193
|
4.6
|
61.9
|
1.0
|
CB
|
B:ARG193
|
4.6
|
46.7
|
1.0
|
CG
|
B:ARG193
|
4.6
|
47.5
|
1.0
|
CG
|
A:LEU151
|
5.0
|
38.2
|
1.0
|
|
Reference:
N.Blondiaux,
M.Moune,
M.Desroses,
R.Frita,
M.Flipo,
V.Mathys,
K.Soetaert,
M.Kiass,
V.Delorme,
K.Djaout,
V.Trebosc,
C.Kemmer,
R.Wintjens,
A.Wohlkonig,
R.Antoine,
L.Huot,
D.Hot,
M.Coscolla,
J.Feldmann,
S.Gagneux,
C.Locht,
P.Brodin,
M.Gitzinger,
B.Deprez,
N.Willand,
A.R.Baulard.
Reversion of Antibiotic Resistance in Mycobacterium Tuberculosis By Spiroisoxazoline Smart-420. Science V. 355 1206 2017.
ISSN: ESSN 1095-9203
PubMed: 28302858
DOI: 10.1126/SCIENCE.AAG1006
Page generated: Sun Aug 11 21:34:36 2024
|