Calcium in PDB 5mho: Fxiiia in Complex with the Inhibitor ZED2369

All present enzymatic activity of Fxiiia in Complex with the Inhibitor ZED2369:
2.3.2.13;

The structure of Fxiiia in Complex with the Inhibitor ZED2369, PDB code: 5mho 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)	17.71 / 2.92
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	56.555, 80.508, 102.904, 88.20, 76.91, 82.23
R / Rfree (%)	21.7 / 24.8

The binding sites of Calcium atom in the Fxiiia in Complex with the Inhibitor ZED2369 (pdb code 5mho). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 6 binding sites of Calcium where determined in the Fxiiia in Complex with the Inhibitor ZED2369, PDB code: 5mho:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6;

Calcium binding site 1 out of 6 in the Fxiiia in Complex with the Inhibitor ZED2369


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Fxiiia in Complex with the Inhibitor ZED2369 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca801 b:45.7 occ:1.00 OD2 A:ASP271 2.4 43.3 1.0 OD1 A:ASP271 2.4 43.3 1.0 O A:ALA264 2.4 34.4 1.0 OD1 A:ASN267 2.4 34.8 1.0 O A:LYS269 2.5 50.7 1.0 CG A:ASP271 2.6 43.3 1.0 O A:ASN267 2.7 36.3 1.0 CG A:ASN267 3.2 36.2 1.0 C A:ALA264 3.4 35.5 1.0 ND2 A:ASN267 3.5 37.7 1.0 C A:LYS269 3.5 53.0 1.0 C A:ASN267 3.7 35.3 1.0 OD1 A:ASP270 3.7 56.7 1.0 N A:LYS269 3.8 52.1 1.0 O A:TYR407 4.0 41.7 1.0 CA A:ALA264 4.0 35.0 1.0 CB A:ASP271 4.0 43.3 1.0 CA A:LYS269 4.1 55.5 1.0 CG A:ASP270 4.2 54.8 1.0 OD2 A:ASP270 4.2 59.3 1.0 C A:ALA268 4.3 44.5 1.0 N A:ASP271 4.3 70.4 1.0 CB A:ALA264 4.3 31.9 1.0 CB A:LYS269 4.3 32.0 1.0 CB A:ASN267 4.3 34.6 1.0 CA A:ASN267 4.4 34.0 1.0 N A:MET265 4.4 30.9 1.0 N A:ALA268 4.5 37.9 1.0 N A:ASN267 4.6 36.7 1.0 CB A:TYR407 4.7 50.6 1.0 N A:ASP270 4.7 49.8 1.0 CA A:ASP271 4.7 71.8 1.0 CA A:MET265 4.7 30.9 1.0 CA A:ALA268 4.8 41.9 1.0 O A:ALA268 4.9 44.7 1.0 C A:TYR407 4.9 45.2 1.0 C A:ASP270 4.9 57.0 1.0

Calcium binding site 2 out of 6 in the Fxiiia in Complex with the Inhibitor ZED2369


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Fxiiia in Complex with the Inhibitor ZED2369 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca802 b:56.9 occ:1.00 OD2 A:ASP367 2.3 53.1 1.0 OD1 A:ASN347 2.3 58.7 1.0 OD1 A:ASP343 2.3 54.7 1.0 OD1 A:ASP345 2.3 56.9 1.0 O A:GLN349 2.4 52.5 1.0 OD1 A:ASP351 2.4 77.2 1.0 CG A:ASN347 3.2 55.4 1.0 CG A:ASP367 3.2 62.4 1.0 CG A:ASP345 3.3 63.3 1.0 ND2 A:ASN347 3.4 58.1 1.0 CG A:ASP351 3.4 72.8 1.0 C A:GLN349 3.5 49.1 1.0 OD1 A:ASP367 3.5 64.4 1.0 CG A:ASP343 3.5 58.1 1.0 OD2 A:ASP345 3.6 71.4 1.0 N A:ASP351 3.9 56.8 1.0 OD2 A:ASP343 4.1 57.6 1.0 N A:GLN349 4.2 54.6 1.0 CB A:ASP351 4.2 64.2 1.0 CA A:GLN349 4.3 49.1 1.0 OD2 A:ASP351 4.3 80.2 1.0 N A:ASP345 4.4 60.1 1.0 N A:MET350 4.4 49.7 1.0 N A:ASN344 4.4 61.5 1.0 CA A:MET350 4.5 55.0 1.0 CB A:ASP367 4.5 60.7 1.0 CB A:ASN347 4.5 52.5 1.0 CB A:ASP343 4.6 59.8 1.0 CB A:GLN349 4.6 53.6 1.0 CA A:ASP343 4.6 59.6 1.0 N A:ASN347 4.7 52.3 1.0 CB A:ASP345 4.7 60.7 1.0 C A:MET350 4.7 59.9 1.0 CA A:ASP351 4.7 58.1 1.0 CE A:MET350 4.9 51.8 1.0 CA A:ASP345 4.9 62.4 1.0 C A:ASP343 5.0 62.9 1.0

Calcium binding site 3 out of 6 in the Fxiiia in Complex with the Inhibitor ZED2369


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Fxiiia in Complex with the Inhibitor ZED2369 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca803 b:50.0 occ:1.00 OE1 A:GLU485 2.3 52.5 1.0 OD1 A:ASN436 2.4 47.9 1.0 O A:ALA457 2.4 50.8 1.0 OE2 A:GLU485 2.4 45.3 1.0 CD A:GLU485 2.7 48.8 1.0 OE2 A:GLU490 3.2 54.5 1.0 C A:ALA457 3.4 54.7 1.0 CG A:ASN436 3.4 54.3 1.0 OD1 A:ASP438 3.5 53.8 1.0 O A:ASN436 4.0 44.8 1.0 NZ A:LYS482 4.1 42.9 1.0 ND2 A:ASN436 4.1 43.0 1.0 CA A:ALA457 4.2 56.8 1.0 CG A:GLU485 4.2 52.4 1.0 CD A:GLU490 4.2 53.2 1.0 N A:THR458 4.3 51.4 1.0 C A:ASN436 4.3 47.0 1.0 CA A:ASN436 4.3 43.0 1.0 CA A:THR458 4.4 50.6 1.0 CB A:ASN436 4.5 43.5 1.0 O A:ILE460 4.6 42.2 1.0 CB A:ALA457 4.6 54.0 1.0 O A:SER437 4.7 42.5 1.0 CG A:ASP438 4.7 58.5 1.0 NH2 A:ARG491 4.7 55.6 1.0 CD1 A:LEU494 4.7 44.6 1.0 CE A:LYS482 4.8 47.1 1.0 CG A:GLU490 4.9 47.4 1.0 CB A:GLU485 5.0 52.8 1.0

Calcium binding site 4 out of 6 in the Fxiiia in Complex with the Inhibitor ZED2369


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Fxiiia in Complex with the Inhibitor ZED2369 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca801 b:35.1 occ:1.00 OD2 B:ASP271 2.4 33.9 1.0 OD1 B:ASP271 2.4 41.3 1.0 OD1 B:ASN267 2.4 31.8 1.0 O B:ALA264 2.4 31.9 1.0 O B:ASN267 2.4 30.4 1.0 O B:LYS269 2.5 30.1 1.0 CG B:ASP271 2.6 39.1 1.0 CG B:ASN267 3.2 33.4 1.0 C B:ASN267 3.3 38.1 1.0 C B:ALA264 3.4 33.7 1.0 N B:LYS269 3.4 29.8 1.0 C B:LYS269 3.5 34.2 1.0 ND2 B:ASN267 3.7 32.5 1.0 CA B:LYS269 3.9 37.2 1.0 C B:ALA268 3.9 40.1 1.0 CA B:ALA264 4.1 36.3 1.0 CB B:ASP271 4.1 35.5 1.0 N B:ALA268 4.1 33.6 1.0 CB B:LYS269 4.2 36.6 1.0 OD1 B:ASP270 4.2 38.4 1.0 CA B:ASN267 4.2 32.0 1.0 CB B:ASN267 4.2 33.3 1.0 N B:ASP271 4.3 35.1 1.0 CA B:ALA268 4.4 34.3 1.0 CB B:ALA264 4.4 28.2 1.0 N B:MET265 4.4 32.7 1.0 O B:TYR407 4.5 37.6 1.0 O B:ALA268 4.5 37.2 1.0 N B:ASN267 4.5 31.6 1.0 CG B:ASP270 4.6 43.0 1.0 CA B:MET265 4.7 35.0 1.0 N B:ASP270 4.7 38.5 1.0 OD2 B:ASP270 4.7 44.7 1.0 CA B:ASP271 4.7 40.2 1.0 N B:GLY273 4.8 40.0 1.0 CA B:GLY273 4.9 37.7 1.0

Calcium binding site 5 out of 6 in the Fxiiia in Complex with the Inhibitor ZED2369


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Fxiiia in Complex with the Inhibitor ZED2369 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca802 b:71.8 occ:1.00 OD1 B:ASP345 2.4 63.7 1.0 OD1 B:ASN347 2.4 64.9 1.0 OD2 B:ASP367 2.4 66.2 1.0 O B:GLN349 2.4 60.4 1.0 OD2 B:ASP351 2.4 71.8 1.0 OD1 B:ASP343 2.4 55.8 1.0 CG B:ASP345 3.3 66.8 1.0 CG B:ASN347 3.3 61.6 1.0 CG B:ASP367 3.3 67.8 1.0 OD2 B:ASP345 3.4 68.7 1.0 CG B:ASP351 3.5 74.7 1.0 ND2 B:ASN347 3.5 67.4 1.0 C B:GLN349 3.5 61.8 1.0 CG B:ASP343 3.5 58.8 1.0 OD1 B:ASP367 3.6 68.2 1.0 N B:ASP351 3.8 68.4 1.0 OD2 B:ASP343 4.1 60.9 1.0 CB B:ASP351 4.1 70.6 1.0 N B:GLN349 4.3 66.1 1.0 CG B:GLN349 4.3 65.8 1.0 OD1 B:ASP351 4.4 77.0 1.0 N B:MET350 4.4 61.3 1.0 CA B:MET350 4.4 64.3 1.0 CA B:GLN349 4.5 64.9 1.0 N B:ASP345 4.5 61.2 1.0 CB B:ASP367 4.6 63.5 1.0 CA B:ASP351 4.6 69.8 1.0 N B:ASN344 4.6 58.9 1.0 C B:MET350 4.6 66.2 1.0 CB B:ASP345 4.7 53.7 1.0 CB B:ASP343 4.7 54.8 1.0 CB B:ASN347 4.7 62.5 1.0 CE B:MET350 4.8 56.0 1.0 N B:ASN347 4.8 62.1 1.0 CA B:ASP343 4.8 57.9 1.0 CB B:GLN349 5.0 62.0 1.0

Calcium binding site 6 out of 6 in the Fxiiia in Complex with the Inhibitor ZED2369


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 6 of Fxiiia in Complex with the Inhibitor ZED2369 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca803 b:53.1 occ:1.00 O B:ALA457 2.2 62.7 1.0 OD1 B:ASN436 2.4 58.9 1.0 OE1 B:GLU485 2.5 61.6 1.0 OE2 B:GLU485 2.7 56.4 1.0 OE2 B:GLU490 2.7 61.2 1.0 CD B:GLU485 2.9 61.9 1.0 C B:ALA457 3.2 63.6 1.0 CG B:ASN436 3.4 59.7 1.0 CD B:GLU490 3.7 59.3 1.0 OD1 B:ASP438 3.9 62.3 1.0 ND2 B:ASN436 4.0 56.1 1.0 N B:THR458 4.1 59.5 1.0 CA B:THR458 4.1 58.9 1.0 CA B:ALA457 4.2 69.2 1.0 O B:ASN436 4.2 56.1 1.0 CA B:ASN436 4.4 55.0 1.0 O B:ILE460 4.4 56.2 1.0 C B:ASN436 4.4 57.3 1.0 CG B:GLU485 4.4 60.6 1.0 OE1 B:GLU490 4.5 53.0 1.0 CB B:ASN436 4.5 63.4 1.0 CG B:GLU490 4.6 56.8 1.0 CB B:ALA457 4.6 68.2 1.0 C B:THR458 4.8 60.3 1.0 O B:SER437 4.9 49.6 1.0

M.Stieler, A.Heine, G.Klebe. Fxiiia in Complex with the Inhibitor ZED2369 To Be Published.