Fluorine in PDB 8c0r: Crystal Structure of Human Carbonic Anhydrase II in Complex with A Coumarin Derivative.

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase II in Complex with A Coumarin Derivative.:
4.2.1.1;

The structure of Crystal Structure of Human Carbonic Anhydrase II in Complex with A Coumarin Derivative., PDB code: 8c0r was solved by V.Alterio, G.De Simone, D.Esposito, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.60 / 1.56
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.342, 41.484, 72.053, 90, 104.38, 90
R / Rfree (%)	17.7 / 20.1

The structure of Crystal Structure of Human Carbonic Anhydrase II in Complex with A Coumarin Derivative. also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Human Carbonic Anhydrase II in Complex with A Coumarin Derivative. (pdb code 8c0r). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Human Carbonic Anhydrase II in Complex with A Coumarin Derivative., PDB code: 8c0r:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human Carbonic Anhydrase II in Complex with A Coumarin Derivative.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Carbonic Anhydrase II in Complex with A Coumarin Derivative. within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:14.1 occ:1.00 F1 A:SXL302 0.0 14.1 1.0 C1 A:SXL302 1.3 11.7 1.0 F2 A:SXL302 2.2 13.9 1.0 C2 A:SXL302 2.3 14.2 1.0 S1 A:SXL302 2.6 8.2 1.0 C7 A:SXL302 2.9 18.0 1.0 NE2 A:HIS94 2.9 4.0 1.0 N1 A:SXL302 2.9 7.2 1.0 O1 A:SXL302 3.0 8.6 1.0 CE1 A:HIS94 3.1 4.5 1.0 ZN A:ZN301 3.2 6.0 1.0 C3 A:SXL302 3.5 13.8 1.0 CD2 A:HIS94 3.7 5.5 1.0 O2 A:SXL302 3.8 10.0 1.0 O A:HOH457 3.8 34.9 1.0 ND1 A:HIS94 4.0 5.1 1.0 O A:HOH602 4.1 33.1 1.0 NE2 A:HIS96 4.1 6.5 1.0 O A:HOH603 4.2 13.6 1.0 C6 A:SXL302 4.2 20.2 1.0 CG A:HIS94 4.3 5.0 1.0 CE1 A:HIS96 4.3 6.4 1.0 CG2 A:THR200 4.4 5.2 1.0 O A:HOH560 4.5 17.4 1.0 OG1 A:THR200 4.6 6.8 1.0 C4 A:SXL302 4.6 15.7 1.0 OG1 A:THR199 4.6 4.2 1.0 C5 A:SXL302 4.9 20.7 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human Carbonic Anhydrase II in Complex with A Coumarin Derivative.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human Carbonic Anhydrase II in Complex with A Coumarin Derivative. within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:13.9 occ:1.00 F2 A:SXL302 0.0 13.9 1.0 C1 A:SXL302 1.3 11.7 1.0 F1 A:SXL302 2.2 14.1 1.0 C2 A:SXL302 2.3 14.2 1.0 S1 A:SXL302 2.6 8.2 1.0 C3 A:SXL302 2.7 13.8 1.0 O2 A:SXL302 2.9 10.0 1.0 N1 A:SXL302 3.1 7.2 1.0 OG1 A:THR200 3.1 6.8 1.0 CG2 A:THR200 3.2 5.2 1.0 N A:THR200 3.2 4.2 1.0 CB A:THR200 3.5 6.1 1.0 OG1 A:THR199 3.6 4.2 1.0 C7 A:SXL302 3.6 18.0 1.0 N A:THR199 3.7 3.8 1.0 O1 A:SXL302 3.8 8.6 1.0 CA A:THR200 3.9 5.0 1.0 C A:THR199 3.9 3.9 1.0 C4 A:SXL302 4.1 15.7 1.0 CA A:THR199 4.2 3.3 1.0 ZN A:ZN301 4.3 6.0 1.0 O A:HOH560 4.4 17.4 1.0 CB A:THR199 4.5 5.0 1.0 O A:THR200 4.5 6.5 1.0 C A:LEU198 4.6 5.9 1.0 C A:THR200 4.6 6.1 1.0 CB A:LEU198 4.7 6.0 1.0 O A:THR199 4.7 6.0 1.0 C6 A:SXL302 4.7 20.2 1.0 CE1 A:HIS96 4.8 6.4 1.0 NE2 A:HIS94 4.8 4.0 1.0 CA A:LEU198 4.8 5.0 1.0 C5 A:SXL302 4.9 20.7 1.0 NE2 A:HIS96 5.0 6.5 1.0

E.Langella, D.Esposito, S.M.Monti, C.T.Supuran, G.De Simone, V.Alterio. A Combined in Silico and Structural Study Opens New Perspectives on Aliphatic Sulfonamides, A Still Poorly Investigated Class of Ca Inhibitors. Biology (Basel) V. 12 2023.
ISSN: ESSN 2079-7737
PubMed: 36829558
DOI: 10.3390/BIOLOGY12020281