Fluorine in PDB 7k6l: Carbonic Anhydrase II Complexed with 4-(2-(3-(4-Fluorophenyl)Ureido) Ethylsulfonamido)Benzenesulfonamide

All present enzymatic activity of Carbonic Anhydrase II Complexed with 4-(2-(3-(4-Fluorophenyl)Ureido) Ethylsulfonamido)Benzenesulfonamide:
4.2.1.1;

The structure of Carbonic Anhydrase II Complexed with 4-(2-(3-(4-Fluorophenyl)Ureido) Ethylsulfonamido)Benzenesulfonamide, PDB code: 7k6l was solved by J.T.Andring, S.Singh, R.Mckenna, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.73 / 1.66
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.423, 41.359, 72.286, 90.00, 104.63, 90.00
R / Rfree (%)	17.4 / 20.8

The structure of Carbonic Anhydrase II Complexed with 4-(2-(3-(4-Fluorophenyl)Ureido) Ethylsulfonamido)Benzenesulfonamide also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Fluorine atom in the Carbonic Anhydrase II Complexed with 4-(2-(3-(4-Fluorophenyl)Ureido) Ethylsulfonamido)Benzenesulfonamide (pdb code 7k6l). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Carbonic Anhydrase II Complexed with 4-(2-(3-(4-Fluorophenyl)Ureido) Ethylsulfonamido)Benzenesulfonamide, PDB code: 7k6l:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Carbonic Anhydrase II Complexed with 4-(2-(3-(4-Fluorophenyl)Ureido) Ethylsulfonamido)Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Carbonic Anhydrase II Complexed with 4-(2-(3-(4-Fluorophenyl)Ureido) Ethylsulfonamido)Benzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:50.4 occ:1.00 F20 A:VZD302 0.0 50.4 1.0 C17 A:VZD302 1.4 47.9 1.0 C18 A:VZD302 2.4 46.9 1.0 C16 A:VZD302 2.4 42.5 1.0 CD1 A:LEU204 3.5 15.6 1.0 C19 A:VZD302 3.6 45.8 1.0 C15 A:VZD302 3.7 42.6 1.0 O A:HOH419 3.7 28.8 1.0 OE1 A:GLN136 3.7 32.5 0.5 CG2 A:VAL135 4.0 13.5 1.0 CG A:PRO202 4.0 17.1 1.0 C14 A:VZD302 4.2 39.8 1.0 CG A:LEU204 4.7 13.5 1.0 CD A:GLN136 4.9 28.2 0.5 CB A:PRO202 5.0 14.3 1.0

Fluorine binding site 2 out of 2 in the Carbonic Anhydrase II Complexed with 4-(2-(3-(4-Fluorophenyl)Ureido) Ethylsulfonamido)Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Carbonic Anhydrase II Complexed with 4-(2-(3-(4-Fluorophenyl)Ureido) Ethylsulfonamido)Benzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:61.3 occ:1.00 F20 A:VZD303 0.0 61.3 1.0 C17 A:VZD303 1.4 57.9 1.0 C18 A:VZD303 2.4 57.6 1.0 C16 A:VZD303 2.4 55.2 1.0 C19 A:VZD303 3.7 55.5 1.0 C15 A:VZD303 3.7 53.1 1.0 C14 A:VZD303 4.2 50.8 1.0 C19 A:VZD302 4.3 45.8 1.0 O13 A:VZD302 4.7 43.5 1.0 C18 A:VZD302 4.8 46.9 1.0 C11 A:VZD302 5.0 40.9 1.0 C14 A:VZD302 5.0 39.8 1.0

O.Akgul, S.Singh, J.T.Andring, R.Mckenna, S.Selleri, F.Carta, A.Angeli, C.T.Supuran. Handling Drug-Target Selectivity: A Study on Ureido Containing Carbonic Anhydrase Inhibitors. Eur.J.Med.Chem. 13035 2020.
ISSN: ISSN 0223-5234
PubMed: 33303238
DOI: 10.1016/J.EJMECH.2020.113035