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Fluorine in PDB 6ecz: 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: 6ecz 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) 29.49 / 2.21
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.880, 41.884, 72.905, 90.00, 104.45, 90.00
R / Rfree (%) 16.4 / 22

Other elements in 6ecz:

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

Fluorine binding site 1 out of 5 in 6ecz

Go back to Fluorine Binding Sites List in 6ecz
Fluorine binding site 1 out of 5 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:1.0
occ:1.00
 F18 A:J4D302 0.0 1.0 1.0
C17 A:J4D302 1.4 99.8 1.0
C16 A:J4D302 2.4 0.2 1.0
O11 A:J4D302 2.4 80.8 1.0
C12 A:J4D302 2.4 88.3 1.0
F19 A:J4D302 2.7 0.9 1.0
C09 A:J4D302 2.8 76.2 1.0
N10 A:J4D302 2.8 80.2 1.0
O07 A:J4D302 3.6 57.4 1.0
C15 A:J4D302 3.6 0.2 1.0
C13 A:J4D302 3.7 88.5 1.0
N08 A:J4D302 4.0 60.5 1.0
C14 A:J4D302 4.1 99.1 1.0
C03 A:J4D302 4.4 57.2 1.0
O A:PRO201 4.5 38.1 1.0
C04 A:J4D302 4.6 54.1 1.0
F20 A:J4D302 4.8 96.1 1.0
F22 A:J4D302 4.8 81.1 1.0

Fluorine binding site 2 out of 5 in 6ecz

Go back to Fluorine Binding Sites List in 6ecz
Fluorine binding site 2 out of 5 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:0.9
occ:1.00
 F19 A:J4D302 0.0 0.9 1.0
C16 A:J4D302 1.4 0.2 1.0
C17 A:J4D302 2.4 99.8 1.0
C15 A:J4D302 2.4 0.2 1.0
F18 A:J4D302 2.7 1.0 1.0
F20 A:J4D302 2.8 96.1 1.0
C12 A:J4D302 3.7 88.3 1.0
C14 A:J4D302 3.7 99.1 1.0
C13 A:J4D302 4.2 88.5 1.0
O A:PRO201 4.4 38.1 1.0
O11 A:J4D302 4.7 80.8 1.0
F21 A:J4D302 4.8 0.4 1.0
N10 A:J4D302 4.9 80.2 1.0
CD A:PRO202 4.9 23.2 1.0

Fluorine binding site 3 out of 5 in 6ecz

Go back to Fluorine Binding Sites List in 6ecz
Fluorine binding site 3 out of 5 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:96.1
occ:1.00
 F20 A:J4D302 0.0 96.1 1.0
C15 A:J4D302 1.4 0.2 1.0
C16 A:J4D302 2.4 0.2 1.0
C14 A:J4D302 2.4 99.1 1.0
F19 A:J4D302 2.8 0.9 1.0
F21 A:J4D302 2.8 0.4 1.0
C17 A:J4D302 3.7 99.8 1.0
C13 A:J4D302 3.7 88.5 1.0
C12 A:J4D302 4.2 88.3 1.0
CD A:PRO202 4.4 23.2 1.0
CG A:PRO202 4.6 27.0 1.0
F18 A:J4D302 4.8 1.0 1.0
F22 A:J4D302 4.8 81.1 1.0

Fluorine binding site 4 out of 5 in 6ecz

Go back to Fluorine Binding Sites List in 6ecz
Fluorine binding site 4 out of 5 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:0.4
occ:1.00
 F21 A:J4D302 0.0 0.4 1.0
C14 A:J4D302 1.4 99.1 1.0
C13 A:J4D302 2.4 88.5 1.0
C15 A:J4D302 2.4 0.2 1.0
F22 A:J4D302 2.7 81.1 1.0
F20 A:J4D302 2.8 96.1 1.0
C12 A:J4D302 3.7 88.3 1.0
C16 A:J4D302 3.7 0.2 1.0
CG A:PRO202 3.9 27.0 1.0
C17 A:J4D302 4.2 99.8 1.0
CD A:PRO202 4.2 23.2 1.0
F19 A:J4D302 4.8 0.9 1.0
N10 A:J4D302 4.9 80.2 1.0
CB A:PRO202 5.0 23.2 1.0

Fluorine binding site 5 out of 5 in 6ecz

Go back to Fluorine Binding Sites List in 6ecz
Fluorine binding site 5 out of 5 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:81.1
occ:1.00
 F22 A:J4D302 0.0 81.1 1.0
C13 A:J4D302 1.4 88.5 1.0
C14 A:J4D302 2.4 99.1 1.0
C12 A:J4D302 2.4 88.3 1.0
F21 A:J4D302 2.7 0.4 1.0
N10 A:J4D302 2.9 80.2 1.0
C17 A:J4D302 3.7 99.8 1.0
C15 A:J4D302 3.7 0.2 1.0
CE2 A:PHE131 4.0 37.2 1.0
C09 A:J4D302 4.1 76.2 1.0
C16 A:J4D302 4.2 0.2 1.0
CG2 A:VAL135 4.5 20.2 1.0
CG1 A:VAL135 4.5 27.9 1.0
CD A:PRO202 4.5 23.2 1.0
CZ A:PHE131 4.5 32.3 1.0
CG A:PRO202 4.7 27.0 1.0
O11 A:J4D302 4.7 80.8 1.0
F18 A:J4D302 4.8 1.0 1.0
F20 A:J4D302 4.8 96.1 1.0
CB A:VAL135 4.8 26.3 1.0
CD2 A:PHE131 4.9 36.1 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 19:29:56 2024

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