Fluorine in PDB 6s9z: Expression Tag Modified N-Terminus of Human Carbonic Anhydrase II Covalently Linked to Fragment

All present enzymatic activity of Expression Tag Modified N-Terminus of Human Carbonic Anhydrase II Covalently Linked to Fragment:
4.2.1.1;

The structure of Expression Tag Modified N-Terminus of Human Carbonic Anhydrase II Covalently Linked to Fragment, PDB code: 6s9z 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)	35.03 / 0.95
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.354, 41.280, 72.421, 90.00, 104.65, 90.00
R / Rfree (%)	11.9 / 13.7

The structure of Expression Tag Modified N-Terminus of Human Carbonic Anhydrase II Covalently Linked to Fragment also contains other interesting chemical elements:

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

The binding sites of Fluorine atom in the Expression Tag Modified N-Terminus of Human Carbonic Anhydrase II Covalently Linked to Fragment (pdb code 6s9z). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Expression Tag Modified N-Terminus of Human Carbonic Anhydrase II Covalently Linked to Fragment, PDB code: 6s9z:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Expression Tag Modified N-Terminus of Human Carbonic Anhydrase II Covalently Linked to Fragment


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Expression Tag Modified N-Terminus of Human Carbonic Anhydrase II Covalently Linked to Fragment within 5.0Å range: probe atom residue distance (Å) B Occ A:F308 b:6.1 occ:0.76 F A:L2K308 0.0 6.1 0.8 C A:L2K308 1.4 5.1 0.8 C10 A:L2K308 2.3 5.6 0.8 C1 A:L2K308 2.4 5.5 0.8 F1 A:L2K308 2.7 7.6 0.8 C2 A:L2K308 3.6 5.8 0.8 C9 A:L2K308 3.6 5.6 0.8 C3 A:L2K308 4.1 5.1 0.8 HB3 A:PHE0 5.0 8.5 0.8

Fluorine binding site 2 out of 2 in the Expression Tag Modified N-Terminus of Human Carbonic Anhydrase II Covalently Linked to Fragment


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Expression Tag Modified N-Terminus of Human Carbonic Anhydrase II Covalently Linked to Fragment within 5.0Å range: probe atom residue distance (Å) B Occ A:F308 b:7.6 occ:0.76 F1 A:L2K308 0.0 7.6 0.8 C10 A:L2K308 1.3 5.6 0.8 C A:L2K308 2.3 5.1 0.8 C9 A:L2K308 2.4 5.6 0.8 F A:L2K308 2.7 6.1 0.8 HB3 A:PHE0 2.8 8.5 0.8 HD1 A:PHE0 3.2 8.9 0.8 CD1 A:PHE0 3.4 7.4 0.8 CB A:PHE0 3.6 7.1 0.8 C1 A:L2K308 3.6 5.5 0.8 CG A:PHE0 3.6 7.1 0.8 C3 A:L2K308 3.6 5.1 0.8 HB2 A:PHE0 4.1 8.5 0.8 C2 A:L2K308 4.1 5.8 0.8 CE1 A:PHE0 4.2 8.7 0.8 CD2 A:PHE0 4.5 7.6 0.8 HE1 A:PHE0 4.6 10.4 0.8 HA A:PHE0 4.6 8.1 0.8 CA A:PHE0 4.7 6.7 0.8 O A:PHE0 4.8 8.5 0.8 C4 A:L2K308 4.9 5.6 0.8 HD2 A:PHE0 4.9 9.1 0.8

S.Glockner, A.Heine, G.Klebe. A Proof-of-Concept Fragment Screening of A Hit-Validated 96-Compounds Library Against Human Carbonic Anhydrase II. Biomolecules V. 10 2020.
ISSN: ESSN 2218-273X
PubMed: 32235320
DOI: 10.3390/BIOM10040518