Chlorine in PDB 5mhm: Fxiiia in Complex with the Inhibitor ZED1630

All present enzymatic activity of Fxiiia in Complex with the Inhibitor ZED1630:
2.3.2.13;

The structure of Fxiiia in Complex with the Inhibitor ZED1630, PDB code: 5mhm was solved by M.Stieler, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.88 / 2.12
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	56.912, 80.715, 103.190, 88.44, 76.60, 81.79
R / Rfree (%)	17 / 21.3

The structure of Fxiiia in Complex with the Inhibitor ZED1630 also contains other interesting chemical elements:

Calcium

(Ca)

6 atoms

The binding sites of Chlorine atom in the Fxiiia in Complex with the Inhibitor ZED1630 (pdb code 5mhm). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Fxiiia in Complex with the Inhibitor ZED1630, PDB code: 5mhm:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Fxiiia in Complex with the Inhibitor ZED1630


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Fxiiia in Complex with the Inhibitor ZED1630 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl808 b:21.2 occ:1.00 O A:HOH1244 2.9 31.1 1.0 N A:GLY277 3.3 17.7 1.0 N A:ALA268 3.5 14.8 1.0 CG A:LYS269 3.5 41.8 1.0 O A:LEU275 3.6 16.3 1.0 N A:LYS269 3.6 20.1 1.0 CG A:PRO399 3.7 28.4 1.0 CB A:ALA268 4.0 20.0 1.0 CA A:VAL276 4.0 14.1 1.0 CA A:ALA268 4.1 18.8 1.0 CB A:ASN267 4.1 15.4 1.0 C A:VAL276 4.1 19.4 1.0 CA A:GLY277 4.2 20.2 1.0 C A:ALA268 4.3 21.5 1.0 C A:ASN267 4.4 15.9 1.0 CB A:LYS269 4.4 33.1 1.0 CE A:LYS269 4.4 47.6 1.0 CA A:LYS269 4.5 23.7 1.0 CZ A:PHE317 4.5 25.6 1.0 CD A:LYS269 4.5 45.3 1.0 C A:LEU275 4.5 16.9 1.0 CA A:ASN267 4.5 14.3 1.0 OD1 A:ASN267 4.7 15.6 1.0 CD A:PRO399 4.7 24.8 1.0 N A:VAL276 4.7 17.9 1.0 CB A:PRO399 4.8 27.2 1.0 CG A:ASN267 4.8 16.7 1.0 CE1 A:PHE317 4.9 20.8 1.0 CG1 A:VAL276 4.9 15.5 1.0 O A:GLY277 5.0 22.8 1.0 CB A:VAL276 5.0 18.4 1.0

Chlorine binding site 2 out of 2 in the Fxiiia in Complex with the Inhibitor ZED1630


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Fxiiia in Complex with the Inhibitor ZED1630 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl809 b:23.5 occ:1.00 N B:GLY277 3.3 18.6 1.0 N B:ALA268 3.4 17.2 1.0 O B:LEU275 3.6 24.7 1.0 CG B:LYS269 3.6 32.5 1.0 N B:LYS269 3.6 17.2 1.0 CG B:PRO399 3.8 22.0 1.0 CB B:ALA268 3.8 18.1 1.0 CA B:VAL276 3.9 24.3 1.0 CA B:ALA268 4.0 18.0 1.0 CB B:ASN267 4.1 18.7 1.0 C B:VAL276 4.1 26.9 1.0 CA B:GLY277 4.2 18.9 1.0 C B:ALA268 4.2 23.5 1.0 C B:ASN267 4.3 23.4 1.0 CB B:LYS269 4.4 24.2 1.0 CA B:LYS269 4.5 24.7 1.0 C B:LEU275 4.5 22.7 1.0 CA B:ASN267 4.5 17.0 1.0 CZ B:PHE317 4.5 23.4 1.0 N B:VAL276 4.7 21.8 1.0 CD B:PRO399 4.7 20.9 1.0 OD1 B:ASN267 4.7 16.8 1.0 CD B:LYS269 4.8 35.9 1.0 CG1 B:VAL276 4.8 19.9 1.0 CG B:ASN267 4.8 18.7 1.0 CE B:LYS269 4.8 41.6 1.0 CB B:PRO399 4.9 22.3 1.0 O B:GLY277 4.9 26.8 1.0 CE1 B:PHE317 4.9 25.8 1.0 CB B:VAL276 4.9 19.2 1.0

M.Stieler, A.Heine, G.Klebe. Fxiiia in Complex with the Inhibitor MI0621 To Be Published.