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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;

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;

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

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:53.0
occ:1.00
F26 A:J3V302 0.0 53.0 1.0
C25 A:J3V302 1.4 52.1 1.0
F27 A:J3V302 2.2 47.4 1.0
F28 A:J3V302 2.2 55.7 1.0
C15 A:J3V302 2.4 47.5 1.0
C16 A:J3V302 3.1 41.0 1.0
C14 A:J3V302 3.3 48.0 1.0
CG A:PRO202 4.0 21.3 1.0
C17 A:J3V302 4.3 41.0 1.0
C13 A:J3V302 4.5 47.0 1.0
CD A:PRO202 4.7 22.0 1.0
CD1 A:LEU204 4.9 24.5 1.0
C12 A:J3V302 4.9 48.7 1.0
CB A:PRO202 4.9 12.7 1.0

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

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:47.4
occ:1.00
F27 A:J3V302 0.0 47.4 1.0
C25 A:J3V302 1.4 52.1 1.0
F28 A:J3V302 2.2 55.7 1.0
F26 A:J3V302 2.2 53.0 1.0
C15 A:J3V302 2.3 47.5 1.0
C14 A:J3V302 2.6 48.0 1.0
C16 A:J3V302 3.6 41.0 1.0
C13 A:J3V302 4.0 47.0 1.0
C17 A:J3V302 4.7 41.0 1.0
C12 A:J3V302 4.9 48.7 1.0

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

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:55.7
occ:1.00
F28 A:J3V302 0.0 55.7 1.0
C25 A:J3V302 1.4 52.1 1.0
F27 A:J3V302 2.2 47.4 1.0
F26 A:J3V302 2.2 53.0 1.0
C15 A:J3V302 2.4 47.5 1.0
C16 A:J3V302 2.9 41.0 1.0
CG2 A:VAL135 3.1 22.1 1.0
C14 A:J3V302 3.5 48.0 1.0
CD1 A:LEU204 4.2 24.5 1.0
C17 A:J3V302 4.2 41.0 1.0
CB A:VAL135 4.3 24.3 1.0
O A:GLY132 4.6 20.5 1.0
C13 A:J3V302 4.7 47.0 1.0
CG1 A:VAL135 4.7 19.0 1.0
CA A:GLY132 4.9 17.8 1.0
C12 A:J3V302 5.0 48.7 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 19:29:58 2024

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