Fluorine in PDB 6eeh: Bioreductive 4-Hydroxy-3-Nitro-5-Ureido-Benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII and Show Hypoxia-Enhanced Cytotoxicity Against Human Cancer Cell Lines.
Enzymatic activity of Bioreductive 4-Hydroxy-3-Nitro-5-Ureido-Benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII and Show Hypoxia-Enhanced Cytotoxicity Against Human Cancer Cell Lines.
All present enzymatic activity of Bioreductive 4-Hydroxy-3-Nitro-5-Ureido-Benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII and Show Hypoxia-Enhanced Cytotoxicity Against Human Cancer Cell Lines.:
4.2.1.1;
Protein crystallography data
The structure of Bioreductive 4-Hydroxy-3-Nitro-5-Ureido-Benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII and Show Hypoxia-Enhanced Cytotoxicity Against Human Cancer Cell Lines., PDB code: 6eeh
was solved by
S.Singh,
R.Mckenna,
C.T.Supuran,
A.Nocentini,
C.Lomelino,
E.Lucarini,
G.Bartolucci,
L.D.C.Mannelli,
C.Ghelardini,
P.Gratteri,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
29.37 /
1.63
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
42.571,
41.795,
72.889,
90.00,
104.13,
90.00
|
R / Rfree (%)
|
16 /
18.7
|
Other elements in 6eeh:
The structure of Bioreductive 4-Hydroxy-3-Nitro-5-Ureido-Benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII and Show Hypoxia-Enhanced Cytotoxicity Against Human Cancer Cell Lines. also contains other interesting chemical elements:
Fluorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
15;
Binding sites:
The binding sites of Fluorine atom in the Bioreductive 4-Hydroxy-3-Nitro-5-Ureido-Benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII and Show Hypoxia-Enhanced Cytotoxicity Against Human Cancer Cell Lines.
(pdb code 6eeh). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 15 binding sites of Fluorine where determined in the
Bioreductive 4-Hydroxy-3-Nitro-5-Ureido-Benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII and Show Hypoxia-Enhanced Cytotoxicity Against Human Cancer Cell Lines., PDB code: 6eeh:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 15 in 6eeh
Go back to
Fluorine Binding Sites List in 6eeh
Fluorine binding site 1 out
of 15 in the Bioreductive 4-Hydroxy-3-Nitro-5-Ureido-Benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII and Show Hypoxia-Enhanced Cytotoxicity Against Human Cancer Cell Lines.
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Bioreductive 4-Hydroxy-3-Nitro-5-Ureido-Benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII and Show Hypoxia-Enhanced Cytotoxicity Against Human Cancer Cell Lines. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F302
b:29.1
occ:1.00
|
F18
|
A:J4D302
|
0.0
|
29.1
|
1.0
|
C17
|
A:J4D302
|
1.4
|
33.6
|
1.0
|
C12
|
A:J4D302
|
2.4
|
36.4
|
1.0
|
C16
|
A:J4D302
|
2.4
|
35.7
|
1.0
|
N10
|
A:J4D302
|
2.7
|
37.9
|
1.0
|
F19
|
A:J4D302
|
2.8
|
36.1
|
1.0
|
O11
|
A:J4D302
|
2.8
|
28.4
|
1.0
|
C09
|
A:J4D302
|
2.9
|
32.6
|
1.0
|
O
|
A:HOH417
|
3.1
|
35.3
|
1.0
|
CD
|
A:PRO202
|
3.2
|
13.3
|
1.0
|
C05
|
A:J4D303
|
3.5
|
48.2
|
1.0
|
C04
|
A:J4D303
|
3.5
|
47.8
|
1.0
|
C13
|
A:J4D302
|
3.6
|
36.9
|
1.0
|
C15
|
A:J4D302
|
3.6
|
38.5
|
1.0
|
N08
|
A:J4D303
|
3.8
|
50.4
|
1.0
|
CG
|
A:PRO202
|
4.1
|
15.3
|
1.0
|
C06
|
A:J4D303
|
4.1
|
47.9
|
1.0
|
N08
|
A:J4D302
|
4.1
|
28.6
|
1.0
|
C14
|
A:J4D302
|
4.1
|
36.1
|
1.0
|
CD1
|
A:LEU198
|
4.2
|
16.8
|
1.0
|
O
|
A:PRO201
|
4.2
|
15.0
|
1.0
|
C03
|
A:J4D303
|
4.2
|
53.5
|
1.0
|
C09
|
A:J4D303
|
4.2
|
55.7
|
1.0
|
N29
|
A:J4D303
|
4.3
|
52.7
|
1.0
|
O11
|
A:J4D303
|
4.3
|
55.8
|
1.0
|
N
|
A:PRO202
|
4.5
|
12.0
|
1.0
|
C01
|
A:J4D303
|
4.6
|
43.2
|
1.0
|
C02
|
A:J4D303
|
4.7
|
51.1
|
1.0
|
F22
|
A:J4D302
|
4.7
|
39.1
|
1.0
|
F20
|
A:J4D302
|
4.8
|
42.9
|
1.0
|
C
|
A:PRO201
|
4.8
|
11.1
|
1.0
|
S26
|
A:J4D303
|
4.9
|
57.0
|
1.0
|
O07
|
A:J4D303
|
4.9
|
50.9
|
1.0
|
|
Fluorine binding site 2 out
of 15 in 6eeh
Go back to
Fluorine Binding Sites List in 6eeh
Fluorine binding site 2 out
of 15 in the Bioreductive 4-Hydroxy-3-Nitro-5-Ureido-Benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII and Show Hypoxia-Enhanced Cytotoxicity Against Human Cancer Cell Lines.
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Bioreductive 4-Hydroxy-3-Nitro-5-Ureido-Benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII and Show Hypoxia-Enhanced Cytotoxicity Against Human Cancer Cell Lines. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F302
b:36.1
occ:1.00
|
F19
|
A:J4D302
|
0.0
|
36.1
|
1.0
|
C16
|
A:J4D302
|
1.4
|
35.7
|
1.0
|
C15
|
A:J4D302
|
2.4
|
38.5
|
1.0
|
C17
|
A:J4D302
|
2.4
|
33.6
|
1.0
|
F20
|
A:J4D302
|
2.7
|
42.9
|
1.0
|
F18
|
A:J4D302
|
2.8
|
29.1
|
1.0
|
CG
|
A:PRO202
|
3.2
|
15.3
|
1.0
|
F18
|
A:J4D304
|
3.2
|
44.4
|
1.0
|
O07
|
A:J4D303
|
3.4
|
50.9
|
1.0
|
CD
|
A:PRO202
|
3.5
|
13.3
|
1.0
|
C03
|
A:J4D303
|
3.5
|
53.5
|
1.0
|
N08
|
A:J4D303
|
3.5
|
50.4
|
1.0
|
C04
|
A:J4D303
|
3.6
|
47.8
|
1.0
|
C14
|
A:J4D302
|
3.6
|
36.1
|
1.0
|
C12
|
A:J4D302
|
3.6
|
36.4
|
1.0
|
N10
|
A:J4D304
|
3.6
|
39.8
|
1.0
|
N08
|
A:J4D304
|
4.0
|
39.8
|
1.0
|
CG1
|
A:VAL135
|
4.0
|
22.6
|
1.0
|
C09
|
A:J4D304
|
4.0
|
40.7
|
1.0
|
C13
|
A:J4D302
|
4.1
|
36.9
|
1.0
|
C17
|
A:J4D304
|
4.2
|
43.8
|
1.0
|
C02
|
A:J4D303
|
4.3
|
51.1
|
1.0
|
C05
|
A:J4D303
|
4.4
|
48.2
|
1.0
|
C12
|
A:J4D304
|
4.4
|
43.5
|
1.0
|
CB
|
A:PRO202
|
4.5
|
15.2
|
1.0
|
O25
|
A:J4D303
|
4.6
|
54.5
|
1.0
|
C09
|
A:J4D303
|
4.6
|
55.7
|
1.0
|
O07
|
A:J4D304
|
4.6
|
35.3
|
1.0
|
CG2
|
A:VAL135
|
4.7
|
19.7
|
1.0
|
CB
|
A:VAL135
|
4.7
|
15.5
|
1.0
|
F21
|
A:J4D302
|
4.7
|
37.0
|
1.0
|
CD1
|
A:LEU198
|
4.7
|
16.8
|
1.0
|
N10
|
A:J4D302
|
4.8
|
37.9
|
1.0
|
O11
|
A:J4D304
|
4.8
|
37.7
|
1.0
|
N23
|
A:J4D303
|
4.9
|
57.2
|
1.0
|
C04
|
A:J4D304
|
4.9
|
39.9
|
1.0
|
N
|
A:PRO202
|
4.9
|
12.0
|
1.0
|
C01
|
A:J4D303
|
5.0
|
43.2
|
1.0
|
|
Fluorine binding site 3 out
of 15 in 6eeh
Go back to
Fluorine Binding Sites List in 6eeh
Fluorine binding site 3 out
of 15 in the Bioreductive 4-Hydroxy-3-Nitro-5-Ureido-Benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII and Show Hypoxia-Enhanced Cytotoxicity Against Human Cancer Cell Lines.
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Bioreductive 4-Hydroxy-3-Nitro-5-Ureido-Benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII and Show Hypoxia-Enhanced Cytotoxicity Against Human Cancer Cell Lines. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F302
b:42.9
occ:1.00
|
F20
|
A:J4D302
|
0.0
|
42.9
|
1.0
|
C15
|
A:J4D302
|
1.4
|
38.5
|
1.0
|
C14
|
A:J4D302
|
2.4
|
36.1
|
1.0
|
C16
|
A:J4D302
|
2.4
|
35.7
|
1.0
|
F21
|
A:J4D302
|
2.7
|
37.0
|
1.0
|
F19
|
A:J4D302
|
2.7
|
36.1
|
1.0
|
N08
|
A:J4D304
|
3.2
|
39.8
|
1.0
|
CG2
|
A:VAL135
|
3.3
|
19.7
|
1.0
|
C04
|
A:J4D304
|
3.4
|
39.9
|
1.0
|
CB
|
A:VAL135
|
3.4
|
15.5
|
1.0
|
C03
|
A:J4D304
|
3.6
|
37.6
|
1.0
|
CG1
|
A:VAL135
|
3.6
|
22.6
|
1.0
|
C17
|
A:J4D302
|
3.6
|
33.6
|
1.0
|
C13
|
A:J4D302
|
3.6
|
36.9
|
1.0
|
O07
|
A:J4D304
|
3.7
|
35.3
|
1.0
|
C09
|
A:J4D304
|
3.7
|
40.7
|
1.0
|
CA
|
A:GLY132
|
4.1
|
17.5
|
1.0
|
C05
|
A:J4D304
|
4.1
|
38.2
|
1.0
|
O11
|
A:J4D304
|
4.1
|
37.7
|
1.0
|
C12
|
A:J4D302
|
4.1
|
36.4
|
1.0
|
F18
|
A:J4D304
|
4.2
|
44.4
|
1.0
|
N10
|
A:J4D304
|
4.3
|
39.8
|
1.0
|
O
|
A:GLY132
|
4.3
|
22.4
|
1.0
|
N08
|
A:J4D303
|
4.3
|
50.4
|
1.0
|
C02
|
A:J4D304
|
4.5
|
41.8
|
1.0
|
O07
|
A:J4D303
|
4.6
|
50.9
|
1.0
|
O
|
A:VAL131
|
4.6
|
14.4
|
1.0
|
NE2
|
A:GLN136
|
4.6
|
44.1
|
1.0
|
C
|
A:GLY132
|
4.7
|
20.7
|
1.0
|
F22
|
A:J4D302
|
4.8
|
39.1
|
1.0
|
F18
|
A:J4D302
|
4.8
|
29.1
|
1.0
|
N10
|
A:J4D303
|
4.8
|
57.0
|
1.0
|
C06
|
A:J4D304
|
4.8
|
37.9
|
1.0
|
N
|
A:GLY132
|
4.9
|
16.6
|
1.0
|
CA
|
A:VAL135
|
4.9
|
13.1
|
1.0
|
C09
|
A:J4D303
|
5.0
|
55.7
|
1.0
|
|
Fluorine binding site 4 out
of 15 in 6eeh
Go back to
Fluorine Binding Sites List in 6eeh
Fluorine binding site 4 out
of 15 in the Bioreductive 4-Hydroxy-3-Nitro-5-Ureido-Benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII and Show Hypoxia-Enhanced Cytotoxicity Against Human Cancer Cell Lines.
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Bioreductive 4-Hydroxy-3-Nitro-5-Ureido-Benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII and Show Hypoxia-Enhanced Cytotoxicity Against Human Cancer Cell Lines. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F302
b:37.0
occ:1.00
|
F21
|
A:J4D302
|
0.0
|
37.0
|
1.0
|
C14
|
A:J4D302
|
1.4
|
36.1
|
1.0
|
C15
|
A:J4D302
|
2.4
|
38.5
|
1.0
|
C13
|
A:J4D302
|
2.4
|
36.9
|
1.0
|
F20
|
A:J4D302
|
2.7
|
42.9
|
1.0
|
F22
|
A:J4D302
|
2.8
|
39.1
|
1.0
|
F22
|
A:J4D303
|
3.1
|
65.6
|
1.0
|
CG1
|
A:VAL131
|
3.4
|
16.7
|
1.0
|
O
|
A:VAL131
|
3.5
|
14.4
|
1.0
|
C
|
A:VAL131
|
3.5
|
18.0
|
1.0
|
N
|
A:GLY132
|
3.5
|
16.6
|
1.0
|
CG2
|
A:VAL131
|
3.6
|
12.4
|
1.0
|
CA
|
A:GLY132
|
3.6
|
17.5
|
1.0
|
C16
|
A:J4D302
|
3.6
|
35.7
|
1.0
|
CG2
|
A:VAL135
|
3.6
|
19.7
|
1.0
|
C12
|
A:J4D302
|
3.6
|
36.4
|
1.0
|
CB
|
A:VAL131
|
4.0
|
13.2
|
1.0
|
C17
|
A:J4D302
|
4.1
|
33.6
|
1.0
|
N10
|
A:J4D303
|
4.3
|
57.0
|
1.0
|
CA
|
A:VAL131
|
4.4
|
14.5
|
1.0
|
C13
|
A:J4D303
|
4.4
|
68.0
|
1.0
|
O07
|
A:J4D304
|
4.4
|
35.3
|
1.0
|
C03
|
A:J4D304
|
4.4
|
37.6
|
1.0
|
CB
|
A:VAL135
|
4.6
|
15.5
|
1.0
|
C02
|
A:J4D304
|
4.6
|
41.8
|
1.0
|
F19
|
A:J4D302
|
4.7
|
36.1
|
1.0
|
N23
|
A:J4D304
|
4.7
|
48.2
|
1.0
|
C
|
A:GLY132
|
4.8
|
20.7
|
1.0
|
C12
|
A:J4D303
|
4.8
|
64.1
|
1.0
|
O24
|
A:J4D304
|
4.9
|
50.8
|
1.0
|
N10
|
A:J4D302
|
4.9
|
37.9
|
1.0
|
C04
|
A:J4D304
|
4.9
|
39.9
|
1.0
|
|
Fluorine binding site 5 out
of 15 in 6eeh
Go back to
Fluorine Binding Sites List in 6eeh
Fluorine binding site 5 out
of 15 in the Bioreductive 4-Hydroxy-3-Nitro-5-Ureido-Benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII and Show Hypoxia-Enhanced Cytotoxicity Against Human Cancer Cell Lines.
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Bioreductive 4-Hydroxy-3-Nitro-5-Ureido-Benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII and Show Hypoxia-Enhanced Cytotoxicity Against Human Cancer Cell Lines. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F302
b:39.1
occ:1.00
|
F22
|
A:J4D302
|
0.0
|
39.1
|
1.0
|
C13
|
A:J4D302
|
1.4
|
36.9
|
1.0
|
C12
|
A:J4D302
|
2.4
|
36.4
|
1.0
|
C14
|
A:J4D302
|
2.4
|
36.1
|
1.0
|
F21
|
A:J4D302
|
2.8
|
37.0
|
1.0
|
N10
|
A:J4D302
|
2.8
|
37.9
|
1.0
|
F22
|
A:J4D303
|
2.9
|
65.6
|
1.0
|
C13
|
A:J4D303
|
3.6
|
68.0
|
1.0
|
C17
|
A:J4D302
|
3.6
|
33.6
|
1.0
|
C15
|
A:J4D302
|
3.6
|
38.5
|
1.0
|
C09
|
A:J4D302
|
4.0
|
32.6
|
1.0
|
CG2
|
A:VAL131
|
4.0
|
12.4
|
1.0
|
CD2
|
A:LEU91
|
4.0
|
29.1
|
1.0
|
CG1
|
A:VAL131
|
4.1
|
16.7
|
1.0
|
C16
|
A:J4D302
|
4.1
|
35.7
|
1.0
|
C12
|
A:J4D303
|
4.2
|
64.1
|
1.0
|
N10
|
A:J4D303
|
4.2
|
57.0
|
1.0
|
C14
|
A:J4D303
|
4.4
|
71.1
|
1.0
|
O11
|
A:J4D302
|
4.4
|
28.4
|
1.0
|
F21
|
A:J4D303
|
4.5
|
69.5
|
1.0
|
CB
|
A:VAL131
|
4.7
|
13.2
|
1.0
|
C09
|
A:J4D303
|
4.7
|
55.7
|
1.0
|
F18
|
A:J4D302
|
4.7
|
29.1
|
1.0
|
F20
|
A:J4D302
|
4.8
|
42.9
|
1.0
|
N08
|
A:J4D302
|
4.9
|
28.6
|
1.0
|
|
Fluorine binding site 6 out
of 15 in 6eeh
Go back to
Fluorine Binding Sites List in 6eeh
Fluorine binding site 6 out
of 15 in the Bioreductive 4-Hydroxy-3-Nitro-5-Ureido-Benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII and Show Hypoxia-Enhanced Cytotoxicity Against Human Cancer Cell Lines.
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Bioreductive 4-Hydroxy-3-Nitro-5-Ureido-Benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII and Show Hypoxia-Enhanced Cytotoxicity Against Human Cancer Cell Lines. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F303
b:71.0
occ:1.00
|
F18
|
A:J4D303
|
0.0
|
71.0
|
1.0
|
C17
|
A:J4D303
|
1.4
|
70.5
|
1.0
|
O11
|
A:J4D303
|
2.3
|
55.8
|
1.0
|
C16
|
A:J4D303
|
2.4
|
77.8
|
1.0
|
C12
|
A:J4D303
|
2.4
|
64.1
|
1.0
|
F19
|
A:J4D303
|
2.7
|
86.2
|
1.0
|
C09
|
A:J4D303
|
2.8
|
55.7
|
1.0
|
N10
|
A:J4D303
|
2.8
|
57.0
|
1.0
|
C15
|
A:J4D303
|
3.6
|
75.7
|
1.0
|
C13
|
A:J4D303
|
3.7
|
68.0
|
1.0
|
N08
|
A:J4D303
|
4.0
|
50.4
|
1.0
|
C14
|
A:J4D303
|
4.1
|
71.1
|
1.0
|
O24
|
A:J4D304
|
4.7
|
50.8
|
1.0
|
F20
|
A:J4D303
|
4.7
|
77.0
|
1.0
|
C05
|
A:J4D303
|
4.8
|
48.2
|
1.0
|
C04
|
A:J4D303
|
4.8
|
47.8
|
1.0
|
F22
|
A:J4D303
|
4.8
|
65.6
|
1.0
|
|
Fluorine binding site 7 out
of 15 in 6eeh
Go back to
Fluorine Binding Sites List in 6eeh
Fluorine binding site 7 out
of 15 in the Bioreductive 4-Hydroxy-3-Nitro-5-Ureido-Benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII and Show Hypoxia-Enhanced Cytotoxicity Against Human Cancer Cell Lines.
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Bioreductive 4-Hydroxy-3-Nitro-5-Ureido-Benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII and Show Hypoxia-Enhanced Cytotoxicity Against Human Cancer Cell Lines. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F303
b:86.2
occ:1.00
|
F19
|
A:J4D303
|
0.0
|
86.2
|
1.0
|
C16
|
A:J4D303
|
1.4
|
77.8
|
1.0
|
C17
|
A:J4D303
|
2.4
|
70.5
|
1.0
|
C15
|
A:J4D303
|
2.4
|
75.7
|
1.0
|
F18
|
A:J4D303
|
2.7
|
71.0
|
1.0
|
F20
|
A:J4D303
|
2.8
|
77.0
|
1.0
|
C12
|
A:J4D303
|
3.6
|
64.1
|
1.0
|
C14
|
A:J4D303
|
3.6
|
71.1
|
1.0
|
C13
|
A:J4D303
|
4.1
|
68.0
|
1.0
|
O11
|
A:J4D303
|
4.7
|
55.8
|
1.0
|
F21
|
A:J4D303
|
4.8
|
69.5
|
1.0
|
N10
|
A:J4D303
|
4.8
|
57.0
|
1.0
|
|
Fluorine binding site 8 out
of 15 in 6eeh
Go back to
Fluorine Binding Sites List in 6eeh
Fluorine binding site 8 out
of 15 in the Bioreductive 4-Hydroxy-3-Nitro-5-Ureido-Benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII and Show Hypoxia-Enhanced Cytotoxicity Against Human Cancer Cell Lines.
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Bioreductive 4-Hydroxy-3-Nitro-5-Ureido-Benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII and Show Hypoxia-Enhanced Cytotoxicity Against Human Cancer Cell Lines. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F303
b:77.0
occ:1.00
|
F20
|
A:J4D303
|
0.0
|
77.0
|
1.0
|
C15
|
A:J4D303
|
1.4
|
75.7
|
1.0
|
C16
|
A:J4D303
|
2.4
|
77.8
|
1.0
|
C14
|
A:J4D303
|
2.4
|
71.1
|
1.0
|
F21
|
A:J4D303
|
2.7
|
69.5
|
1.0
|
F19
|
A:J4D303
|
2.8
|
86.2
|
1.0
|
C17
|
A:J4D303
|
3.6
|
70.5
|
1.0
|
C13
|
A:J4D303
|
3.6
|
68.0
|
1.0
|
C12
|
A:J4D303
|
4.1
|
64.1
|
1.0
|
F18
|
A:J4D303
|
4.7
|
71.0
|
1.0
|
F22
|
A:J4D303
|
4.8
|
65.6
|
1.0
|
|
Fluorine binding site 9 out
of 15 in 6eeh
Go back to
Fluorine Binding Sites List in 6eeh
Fluorine binding site 9 out
of 15 in the Bioreductive 4-Hydroxy-3-Nitro-5-Ureido-Benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII and Show Hypoxia-Enhanced Cytotoxicity Against Human Cancer Cell Lines.
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 9 of Bioreductive 4-Hydroxy-3-Nitro-5-Ureido-Benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII and Show Hypoxia-Enhanced Cytotoxicity Against Human Cancer Cell Lines. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F303
b:69.5
occ:1.00
|
F21
|
A:J4D303
|
0.0
|
69.5
|
1.0
|
C14
|
A:J4D303
|
1.4
|
71.1
|
1.0
|
C15
|
A:J4D303
|
2.4
|
75.7
|
1.0
|
C13
|
A:J4D303
|
2.4
|
68.0
|
1.0
|
F22
|
A:J4D303
|
2.7
|
65.6
|
1.0
|
F20
|
A:J4D303
|
2.7
|
77.0
|
1.0
|
C16
|
A:J4D303
|
3.6
|
77.8
|
1.0
|
C12
|
A:J4D303
|
3.6
|
64.1
|
1.0
|
C17
|
A:J4D303
|
4.1
|
70.5
|
1.0
|
F22
|
A:J4D302
|
4.5
|
39.1
|
1.0
|
CG1
|
A:VAL131
|
4.5
|
16.7
|
1.0
|
CD1
|
A:LEU91
|
4.7
|
25.0
|
1.0
|
F19
|
A:J4D303
|
4.8
|
86.2
|
1.0
|
CD2
|
A:LEU91
|
4.8
|
29.1
|
1.0
|
N10
|
A:J4D303
|
4.9
|
57.0
|
1.0
|
|
Fluorine binding site 10 out
of 15 in 6eeh
Go back to
Fluorine Binding Sites List in 6eeh
Fluorine binding site 10 out
of 15 in the Bioreductive 4-Hydroxy-3-Nitro-5-Ureido-Benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII and Show Hypoxia-Enhanced Cytotoxicity Against Human Cancer Cell Lines.
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 10 of Bioreductive 4-Hydroxy-3-Nitro-5-Ureido-Benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII and Show Hypoxia-Enhanced Cytotoxicity Against Human Cancer Cell Lines. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F303
b:65.6
occ:1.00
|
F22
|
A:J4D303
|
0.0
|
65.6
|
1.0
|
C13
|
A:J4D303
|
1.4
|
68.0
|
1.0
|
C14
|
A:J4D303
|
2.4
|
71.1
|
1.0
|
C12
|
A:J4D303
|
2.4
|
64.1
|
1.0
|
F21
|
A:J4D303
|
2.7
|
69.5
|
1.0
|
N10
|
A:J4D303
|
2.8
|
57.0
|
1.0
|
F22
|
A:J4D302
|
2.9
|
39.1
|
1.0
|
F21
|
A:J4D302
|
3.1
|
37.0
|
1.0
|
C13
|
A:J4D302
|
3.3
|
36.9
|
1.0
|
C14
|
A:J4D302
|
3.4
|
36.1
|
1.0
|
O24
|
A:J4D304
|
3.5
|
50.8
|
1.0
|
CG1
|
A:VAL131
|
3.6
|
16.7
|
1.0
|
C15
|
A:J4D303
|
3.6
|
75.7
|
1.0
|
C17
|
A:J4D303
|
3.7
|
70.5
|
1.0
|
N23
|
A:J4D304
|
4.0
|
48.2
|
1.0
|
C09
|
A:J4D303
|
4.1
|
55.7
|
1.0
|
C16
|
A:J4D303
|
4.1
|
77.8
|
1.0
|
C12
|
A:J4D302
|
4.3
|
36.4
|
1.0
|
O25
|
A:J4D304
|
4.4
|
48.9
|
1.0
|
O07
|
A:J4D304
|
4.5
|
35.3
|
1.0
|
C15
|
A:J4D302
|
4.5
|
38.5
|
1.0
|
O11
|
A:J4D303
|
4.7
|
55.8
|
1.0
|
F20
|
A:J4D303
|
4.8
|
77.0
|
1.0
|
F18
|
A:J4D303
|
4.8
|
71.0
|
1.0
|
C02
|
A:J4D304
|
4.8
|
41.8
|
1.0
|
N10
|
A:J4D302
|
4.9
|
37.9
|
1.0
|
CB
|
A:VAL131
|
5.0
|
13.2
|
1.0
|
|
Reference:
A.Nocentini,
E.Trallori,
S.Singh,
C.L.Lomelino,
G.Bartolucci,
L.Di Cesare Mannelli,
C.Ghelardini,
R.Mckenna,
P.Gratteri,
C.T.Supuran.
4-Hydroxy-3-Nitro-5-Ureido-Benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles. J. Med. Chem. V. 61 10860 2018.
ISSN: ISSN 1520-4804
PubMed: 30433782
DOI: 10.1021/ACS.JMEDCHEM.8B01504
Page generated: Thu Aug 1 19:31:54 2024
|