Fluorine in PDB 6rit: Human Carbonic Anhydrase II in Complex with 2-Fluorobenzenesulfonamide

All present enzymatic activity of Human Carbonic Anhydrase II in Complex with 2-Fluorobenzenesulfonamide:
4.2.1.1;

The structure of Human Carbonic Anhydrase II in Complex with 2-Fluorobenzenesulfonamide, PDB code: 6rit was solved by S.Gloeckner, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.12 / 1.01
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.474, 41.639, 72.527, 90.00, 104.43, 90.00
R / Rfree (%)	12.5 / 14

The structure of Human Carbonic Anhydrase II in Complex with 2-Fluorobenzenesulfonamide also contains other interesting chemical elements:

Mercury	(Hg)	2 atoms
Zinc	(Zn)	1 atom

The binding sites of Fluorine atom in the Human Carbonic Anhydrase II in Complex with 2-Fluorobenzenesulfonamide (pdb code 6rit). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Human Carbonic Anhydrase II in Complex with 2-Fluorobenzenesulfonamide, PDB code: 6rit:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Human Carbonic Anhydrase II in Complex with 2-Fluorobenzenesulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Carbonic Anhydrase II in Complex with 2-Fluorobenzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F306 b:7.8 occ:1.00 F A:FBV306 0.0 7.8 1.0 C5 A:FBV306 1.4 7.7 1.0 H A:THR200 2.3 7.3 1.0 C6 A:FBV306 2.4 9.2 1.0 C4 A:FBV306 2.4 6.8 1.0 HB3 A:LEU198 2.6 6.5 1.0 H A:THR199 2.6 6.3 1.0 HG23 A:THR200 2.9 12.3 1.0 S A:FBV306 3.0 5.4 1.0 N A:THR200 3.0 6.1 1.0 N2 A:FBV306 3.0 5.3 1.0 OG1 A:THR200 3.1 12.2 1.0 O1 A:FBV306 3.1 6.0 1.0 N A:THR199 3.2 5.2 1.0 O A:HOH566 3.2 14.9 1.0 HG1 A:THR200 3.4 14.7 1.0 CB A:LEU198 3.5 5.4 1.0 HD22 A:LEU198 3.5 10.3 1.0 HA A:LEU198 3.6 6.2 1.0 C1 A:FBV306 3.6 10.1 1.0 C3 A:FBV306 3.6 8.3 1.0 CB A:THR200 3.6 8.5 1.0 CG2 A:THR200 3.7 10.2 1.0 CA A:THR200 3.8 6.7 1.0 C A:THR199 3.8 5.5 1.0 C A:LEU198 3.8 5.0 1.0 CA A:LEU198 3.8 5.2 1.0 OG1 A:THR199 3.9 5.2 1.0 O A:THR200 3.9 6.9 1.0 CA A:THR199 4.0 5.2 1.0 HG21 A:THR200 4.1 12.3 1.0 C2 A:FBV306 4.1 9.6 1.0 HB2 A:LEU198 4.1 6.5 1.0 HD13 A:LEU198 4.1 10.5 1.0 O A:HOH435 4.1 22.4 1.0 C A:THR200 4.3 6.4 1.0 CD2 A:LEU198 4.3 8.6 1.0 O2 A:FBV306 4.3 6.2 1.0 CG A:LEU198 4.4 7.5 1.0 HG22 A:THR200 4.4 12.3 1.0 HG1 A:THR199 4.5 6.3 1.0 CB A:THR199 4.6 5.2 1.0 HB A:THR200 4.6 10.2 1.0 HA A:THR200 4.6 8.0 1.0 HD23 A:LEU198 4.6 10.3 1.0 CD1 A:LEU198 4.8 8.8 1.0 HA A:THR199 4.8 6.2 1.0 O A:LEU198 4.8 5.2 1.0 ZN A:ZN304 4.9 4.8 1.0 O A:THR199 4.9 6.1 1.0 HG23 A:THR199 4.9 6.9 1.0

Fluorine binding site 2 out of 2 in the Human Carbonic Anhydrase II in Complex with 2-Fluorobenzenesulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Carbonic Anhydrase II in Complex with 2-Fluorobenzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F307 b:18.5 occ:0.76 F A:FBV307 0.0 18.5 0.8 C5 A:FBV307 1.3 15.7 0.8 HB3 A:HIS15 2.3 10.9 1.0 C6 A:FBV307 2.3 16.2 0.8 C4 A:FBV307 2.4 13.5 0.8 O1 A:FBV307 3.0 13.5 0.8 S A:FBV307 3.0 12.3 0.8 HZ1 A:LYS18 3.1 11.0 1.0 CB A:HIS15 3.1 9.1 1.0 HA A:ASN11 3.2 13.8 1.0 N2 A:FBV307 3.2 13.2 0.8 HB2 A:HIS15 3.3 10.9 1.0 HE3 A:LYS18 3.6 11.3 1.0 C1 A:FBV307 3.6 15.8 0.8 CG A:HIS15 3.6 10.5 1.0 C3 A:FBV307 3.6 14.4 0.8 ND1 A:HIS15 3.7 11.4 1.0 O A:HIS10 3.7 13.3 0.6 O A:HIS10 3.8 10.7 0.5 NZ A:LYS18 3.9 9.2 1.0 O A:HIS15 4.1 8.0 1.0 C2 A:FBV307 4.1 15.4 0.8 CA A:ASN11 4.2 11.5 1.0 CE A:LYS18 4.2 9.4 1.0 HZ2 A:LYS18 4.3 11.0 1.0 CA A:HIS15 4.3 8.2 1.0 O2 A:FBV307 4.4 14.3 0.8 C A:HIS15 4.4 7.9 1.0 HB2 A:ASN11 4.5 14.7 1.0 HZ3 A:LYS18 4.5 11.0 1.0 O A:HOH412 4.5 17.8 1.0 HB3 A:ASN11 4.6 14.7 1.0 HA A:HIS15 4.6 9.8 1.0 CD2 A:HIS15 4.6 11.8 1.0 CB A:ASN11 4.7 12.2 1.0 CE1 A:HIS15 4.7 12.4 1.0 HB2 A:LYS18 4.7 10.7 1.0 C A:HIS10 4.7 13.4 0.6 HE2 A:LYS18 4.7 11.3 1.0 C A:HIS10 4.7 11.7 0.5 C A:ASN11 4.9 10.9 1.0 OD2 A:ASP19 4.9 12.6 0.8 N A:ASN11 5.0 12.0 1.0

S.Glockner, K.Ngo, B.Wagner, A.Heine, G.Klebe. The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II. Biomolecules V. 10 2020.
ISSN: ESSN 2218-273X
PubMed: 32230853
DOI: 10.3390/BIOM10040509