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Fluorine in PDB 6eda: 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;
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: 6eda
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) | 32.38 / 1.88 |
| Space group | P 1 21 1 |
| Cell size a, b, c (Å), α, β, γ (°) | 42.861, 41.811, 72.909, 90.00, 104.56, 90.00 |
| R / Rfree (%) | 16.8 / 22.8 |
Other elements in 6eda:
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:
| Zinc | (Zn) | 1 atom |
Fluorine 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 6eda). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 3 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: 6eda:
Jump to Fluorine binding site number: 1; 2; 3;
In total 3 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: 6eda:
Jump to Fluorine binding site number: 1; 2; 3;
Fluorine binding site 1 out of 3 in 6eda
Go back to
Fluorine Binding Sites List in 6eda
Fluorine binding site 1 out
of 3 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
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:
|
Fluorine binding site 2 out of 3 in 6eda
Go back to
Fluorine Binding Sites List in 6eda
Fluorine binding site 2 out
of 3 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
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:
|
Fluorine binding site 3 out of 3 in 6eda
Go back to
Fluorine Binding Sites List in 6eda
Fluorine binding site 3 out
of 3 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
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:
|
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 19:29:58 2024
ISSN: ISSN 1520-4804
PubMed: 30433782
DOI: 10.1021/ACS.JMEDCHEM.8B01504
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