Fluorine in PDB 1if5: Carbonic Anhydrase II Complexed with 2,6-Difluorobenzenesulfonamide

All present enzymatic activity of Carbonic Anhydrase II Complexed with 2,6-Difluorobenzenesulfonamide:
4.2.1.1;

The structure of Carbonic Anhydrase II Complexed with 2,6-Difluorobenzenesulfonamide, PDB code: 1if5 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 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	43.200, 42.700, 73.300, 90.00, 104.58, 90.00
R / Rfree (%)	22.1 / 28.7

The structure of Carbonic Anhydrase II Complexed with 2,6-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 2,6-Difluorobenzenesulfonamide (pdb code 1if5). 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 2,6-Difluorobenzenesulfonamide, PDB code: 1if5:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Carbonic Anhydrase II Complexed with 2,6-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 2,6-Difluorobenzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F555 b:17.9 occ:1.00 F11 A:FBT555 0.0 17.9 1.0 C03 A:FBT555 1.4 14.0 1.0 C02 A:FBT555 2.4 14.9 1.0 C04 A:FBT555 2.4 13.3 1.0 OG1 A:THR200 2.9 14.3 1.0 NP0 A:FBT555 3.0 12.9 1.0 S07 A:FBT555 3.0 10.3 1.0 CG2 A:THR200 3.2 11.6 1.0 O08 A:FBT555 3.3 10.5 1.0 N A:THR200 3.4 10.2 1.0 CB A:THR200 3.5 10.6 1.0 C01 A:FBT555 3.7 14.7 1.0 C05 A:FBT555 3.7 11.5 1.0 N A:THR199 3.8 11.4 1.0 CA A:THR200 3.9 10.6 1.0 OG1 A:THR199 4.1 13.6 1.0 CB A:LEU198 4.2 9.9 1.0 C A:THR199 4.2 9.6 1.0 C06 A:FBT555 4.2 16.1 1.0 O A:THR200 4.3 10.3 1.0 O09 A:FBT555 4.4 11.3 1.0 CA A:THR199 4.4 9.8 1.0 C A:THR200 4.5 11.4 1.0 C A:LEU198 4.5 11.6 1.0 ZN A:ZN262 4.6 21.4 1.0 CA A:LEU198 4.6 11.6 1.0 F12 A:FBT555 4.9 21.6 1.0 CB A:THR199 4.9 11.4 1.0 NE2 A:HIS94 5.0 16.9 1.0

Fluorine binding site 2 out of 2 in the Carbonic Anhydrase II Complexed with 2,6-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 2,6-Difluorobenzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F555 b:21.6 occ:1.00 F12 A:FBT555 0.0 21.6 1.0 C05 A:FBT555 1.4 11.5 1.0 C06 A:FBT555 2.4 16.1 1.0 O09 A:FBT555 2.4 11.3 1.0 C04 A:FBT555 2.4 13.3 1.0 CG2 A:VAL121 2.8 6.8 1.0 S07 A:FBT555 2.9 10.3 1.0 CG1 A:VAL121 3.4 9.2 1.0 CE1 A:HIS94 3.6 13.8 1.0 CB A:VAL121 3.7 7.8 1.0 C01 A:FBT555 3.7 14.7 1.0 C03 A:FBT555 3.7 14.0 1.0 O08 A:FBT555 3.8 10.5 1.0 CG2 A:VAL143 4.0 6.0 1.0 NP0 A:FBT555 4.1 12.9 1.0 C02 A:FBT555 4.2 14.9 1.0 NE2 A:HIS94 4.4 16.9 1.0 CG1 A:VAL143 4.6 5.8 1.0 ND1 A:HIS94 4.6 14.7 1.0 CA A:VAL121 4.7 9.8 1.0 F11 A:FBT555 4.9 17.9 1.0 ZN A:ZN262 4.9 21.4 1.0 CB A:VAL143 4.9 6.5 1.0 CD2 A:LEU198 5.0 11.5 1.0

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