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Fluorine in PDB 6eea: 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: 6eea 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) 29.41 / 1.63
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.586, 41.884, 72.785, 90.00, 104.13, 90.00
R / Rfree (%) 17.2 / 19.7

Other elements in 6eea:

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 6eea). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 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: 6eea:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 6eea

Go back to Fluorine Binding Sites List in 6eea
Fluorine binding site 1 out of 6 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:63.8
occ:1.00
 F26 A:J3V302 0.0 63.8 1.0
C25 A:J3V302 1.4 62.7 1.0
F28 A:J3V302 2.2 63.0 1.0
F27 A:J3V302 2.2 67.4 1.0
C15 A:J3V302 2.4 53.0 1.0
C14 A:J3V302 2.7 47.9 1.0
C16 A:J3V302 3.6 47.5 1.0
C13 A:J3V302 4.1 45.4 1.0
C17 A:J3V302 4.7 43.9 1.0
C12 A:J3V302 4.9 42.7 1.0

Fluorine binding site 2 out of 6 in 6eea

Go back to Fluorine Binding Sites List in 6eea
Fluorine binding site 2 out of 6 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:67.4
occ:1.00
 F27 A:J3V302 0.0 67.4 1.0
C25 A:J3V302 1.4 62.7 1.0
F28 A:J3V302 2.2 63.0 1.0
F26 A:J3V302 2.2 63.8 1.0
C15 A:J3V302 2.4 53.0 1.0
C16 A:J3V302 2.8 47.5 1.0
C14 A:J3V302 3.6 47.9 1.0
C17 A:J3V302 4.1 43.9 1.0
C13 A:J3V302 4.7 45.4 1.0
C12 A:J3V302 4.9 42.7 1.0
CD1 A:LEU91 5.0 20.8 1.0

Fluorine binding site 3 out of 6 in 6eea

Go back to Fluorine Binding Sites List in 6eea
Fluorine binding site 3 out of 6 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:63.0
occ:1.00
 F28 A:J3V302 0.0 63.0 1.0
C25 A:J3V302 1.4 62.7 1.0
F26 A:J3V302 2.2 63.8 1.0
F27 A:J3V302 2.2 67.4 1.0
C15 A:J3V302 2.4 53.0 1.0
CG1 A:VAL131 3.1 15.1 1.0
C14 A:J3V302 3.2 47.9 1.0
C16 A:J3V302 3.2 47.5 1.0
C13 A:J3V302 4.4 45.4 1.0
C17 A:J3V302 4.4 43.9 1.0
CB A:VAL131 4.5 12.9 1.0
CD2 A:LEU91 4.7 22.8 1.0
C12 A:J3V302 4.9 42.7 1.0

Fluorine binding site 4 out of 6 in 6eea

Go back to Fluorine Binding Sites List in 6eea
Fluorine binding site 4 out of 6 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:F303

b:84.5
occ:1.00
 F26 A:J3V303 0.0 84.5 1.0
C25 A:J3V303 1.4 83.2 1.0
F27 A:J3V303 2.2 77.0 1.0
F28 A:J3V303 2.2 88.8 1.0
C15 A:J3V303 2.4 81.1 1.0
C14 A:J3V303 3.0 76.5 1.0
C16 A:J3V303 3.4 83.0 1.0
CE1 A:PHE20 4.1 21.6 1.0
C13 A:J3V303 4.3 74.3 1.0
CB A:PRO202 4.6 12.5 1.0
C17 A:J3V303 4.6 81.0 1.0
CZ A:PHE20 4.7 21.8 1.0
C12 A:J3V303 5.0 76.7 1.0

Fluorine binding site 5 out of 6 in 6eea

Go back to Fluorine Binding Sites List in 6eea
Fluorine binding site 5 out of 6 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:F303

b:77.0
occ:1.00
 F27 A:J3V303 0.0 77.0 1.0
C25 A:J3V303 1.4 83.2 1.0
F26 A:J3V303 2.2 84.5 1.0
F28 A:J3V303 2.2 88.8 1.0
C15 A:J3V303 2.4 81.1 1.0
C14 A:J3V303 3.0 76.5 1.0
C16 A:J3V303 3.5 83.0 1.0
O24 A:J3V303 3.9 94.4 1.0
CD A:PRO202 3.9 12.0 1.0
N A:PRO202 4.1 10.4 1.0
CB A:PRO202 4.1 12.5 1.0
CE1 A:PHE20 4.2 21.6 1.0
C13 A:J3V303 4.3 74.3 1.0
CG A:PRO202 4.3 15.2 1.0
C A:PRO201 4.4 12.7 1.0
CZ A:PHE20 4.4 21.8 1.0
CA A:PRO202 4.5 11.2 1.0
O A:PRO201 4.5 14.5 1.0
C17 A:J3V303 4.7 81.0 1.0
CB A:PRO201 4.9 14.4 1.0

Fluorine binding site 6 out of 6 in 6eea

Go back to Fluorine Binding Sites List in 6eea
Fluorine binding site 6 out of 6 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:88.8
occ:1.00
 F28 A:J3V303 0.0 88.8 1.0
C25 A:J3V303 1.4 83.2 1.0
F27 A:J3V303 2.2 77.0 1.0
F26 A:J3V303 2.2 84.5 1.0
C15 A:J3V303 2.4 81.1 1.0
C16 A:J3V303 2.7 83.0 1.0
C14 A:J3V303 3.7 76.5 1.0
C17 A:J3V303 4.1 81.0 1.0
C13 A:J3V303 4.8 74.3 1.0
O24 A:J3V303 5.0 94.4 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 19:31:38 2024

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