Fluorine in PDB 1if6: Carbonic Anhydrase II Complexed with 3,5-Difluorobenzenesulfonamide

All present enzymatic activity of Carbonic Anhydrase II Complexed with 3,5-Difluorobenzenesulfonamide:
4.2.1.1;

The structure of Carbonic Anhydrase II Complexed with 3,5-Difluorobenzenesulfonamide, PDB code: 1if6 was solved by C.-Y.Kim, D.W.Christianson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.09
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	43.600, 41.900, 73.500, 90.00, 104.10, 90.00
R / Rfree (%)	21.1 / 29.9

The structure of Carbonic Anhydrase II Complexed with 3,5-Difluorobenzenesulfonamide also contains other interesting chemical elements:

Mercury	(Hg)	1 atom
Zinc	(Zn)	1 atom

The binding sites of Fluorine atom in the Carbonic Anhydrase II Complexed with 3,5-Difluorobenzenesulfonamide (pdb code 1if6). 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 3,5-Difluorobenzenesulfonamide, PDB code: 1if6:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Carbonic Anhydrase II Complexed with 3,5-Difluorobenzenesulfonamide


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 3,5-Difluorobenzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F555 b:-2.1 occ:1.00 F11 A:FBU555 0.0 -2.1 1.0 C06 A:FBU555 1.4 14.5 1.0 C01 A:FBU555 2.4 17.8 1.0 C05 A:FBU555 2.4 13.3 1.0 CG1 A:VAL121 3.1 8.1 1.0 CZ A:PHE131 3.6 25.1 1.0 C02 A:FBU555 3.7 15.8 1.0 C04 A:FBU555 3.7 15.0 1.0 CG2 A:VAL121 3.8 3.1 1.0 CB A:VAL121 3.9 5.3 1.0 CE1 A:PHE131 4.0 25.0 1.0 C03 A:FBU555 4.2 14.3 1.0 NE2 A:GLN92 4.3 13.3 1.0 CD1 A:LEU141 4.6 14.0 1.0 CD2 A:LEU198 4.6 14.7 1.0 CE2 A:PHE131 4.8 21.5 1.0 F12 A:FBU555 4.8 0.4 1.0 CD A:GLN92 4.9 10.4 1.0 S07 A:FBU555 5.0 16.8 1.0

Fluorine binding site 2 out of 2 in the Carbonic Anhydrase II Complexed with 3,5-Difluorobenzenesulfonamide


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 3,5-Difluorobenzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F555 b:0.4 occ:1.00 F12 A:FBU555 0.0 0.4 1.0 C02 A:FBU555 1.4 15.8 1.0 C01 A:FBU555 2.4 17.8 1.0 C03 A:FBU555 2.4 14.3 1.0 OG1 A:THR200 3.0 8.4 1.0 C06 A:FBU555 3.7 14.5 1.0 C04 A:FBU555 3.7 15.0 1.0 C05 A:FBU555 4.2 13.3 1.0 O A:PRO201 4.3 12.7 1.0 CB A:THR200 4.4 9.1 1.0 F11 A:FBU555 4.8 -2.1 1.0 CG2 A:THR200 4.9 9.1 1.0

C.-Y.Kim, D.W.Christianson. Binding of Fluorine Substituted Benzenesulfonamides to Carbonic Anhydrase II To Be Published.