Calcium in PDB 5mhn: Fxiiia in Complex with the Inhibitor ZED2360

All present enzymatic activity of Fxiiia in Complex with the Inhibitor ZED2360:
2.3.2.13;

The structure of Fxiiia in Complex with the Inhibitor ZED2360, PDB code: 5mhn 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)	48.12 / 2.48
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	56.608, 80.513, 103.108, 87.98, 77.01, 82.26
R / Rfree (%)	18 / 23.8

The binding sites of Calcium atom in the Fxiiia in Complex with the Inhibitor ZED2360 (pdb code 5mhn). 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 ZED2360, PDB code: 5mhn:
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 ZED2360


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 ZED2360 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca801 b:82.9 occ:1.00 O A:LYS269 2.2 92.3 1.0 O A:ALA264 2.4 39.8 1.0 OD1 A:ASN267 2.6 41.8 1.0 O A:ASN267 2.7 41.1 1.0 CG A:ASN267 3.4 39.6 1.0 C A:LYS269 3.4 88.5 1.0 CB A:ASP271 3.4 94.9 1.0 C A:ALA264 3.5 32.2 1.0 C A:ASN267 3.6 46.2 1.0 N A:ASP271 3.7 96.8 1.0 ND2 A:ASN267 3.9 42.6 1.0 N A:LYS269 3.9 73.5 1.0 O A:TYR407 4.0 52.0 1.0 C A:ALA268 4.1 71.2 1.0 CA A:ASP271 4.1 98.3 1.0 CA A:LYS269 4.2 79.0 1.0 CA A:ALA264 4.2 36.9 1.0 CB A:ASP270 4.3 88.1 1.0 N A:ALA268 4.4 50.2 1.0 N A:ASP270 4.4 90.8 1.0 N A:MET265 4.4 34.4 1.0 CA A:ASN267 4.4 35.6 1.0 CB A:ASN267 4.5 32.8 1.0 O A:ALA268 4.5 83.8 1.0 C A:ASP270 4.6 95.9 1.0 CA A:ALA268 4.6 52.8 1.0 CA A:MET265 4.6 30.9 1.0 CB A:ALA264 4.6 33.0 1.0 CA A:ASP270 4.6 92.5 1.0 N A:ASN267 4.6 31.1 1.0 CB A:LYS269 4.7 77.1 1.0 C A:ASP271 4.8 95.9 1.0 CE A:MET406 4.8 78.8 1.0 N A:GLY273 4.9 52.9 1.0 C A:MET265 4.9 35.4 1.0 CB A:TYR407 4.9 72.6 1.0

Calcium binding site 2 out of 6 in the Fxiiia in Complex with the Inhibitor ZED2360


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 ZED2360 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca802 b:60.3 occ:1.00 OD2 A:ASP367 2.2 61.3 1.0 OD1 A:ASP343 2.3 66.6 1.0 OD1 A:ASP345 2.3 65.6 1.0 OD2 A:ASP351 2.3 82.3 1.0 O A:GLN349 2.3 48.4 1.0 OD1 A:ASN347 2.4 65.8 1.0 CG A:ASP345 3.1 64.6 1.0 CG A:ASP367 3.2 63.1 1.0 OD2 A:ASP345 3.3 68.3 1.0 CG A:ASN347 3.3 66.9 1.0 CG A:ASP351 3.5 79.9 1.0 ND2 A:ASN347 3.5 71.9 1.0 CG A:ASP343 3.5 58.6 1.0 C A:GLN349 3.5 49.5 1.0 OD1 A:ASP367 3.6 63.4 1.0 N A:ASP351 3.8 58.1 1.0 CB A:ASP351 4.1 75.1 1.0 OD2 A:ASP343 4.2 54.8 1.0 CA A:MET350 4.3 53.1 1.0 N A:MET350 4.4 51.1 1.0 N A:GLN349 4.4 46.2 1.0 N A:ASP345 4.4 59.0 1.0 C A:MET350 4.4 57.6 1.0 OD1 A:ASP351 4.5 82.8 1.0 CE A:MET350 4.5 51.6 1.0 N A:ASN344 4.5 64.6 1.0 CB A:ASP367 4.5 61.9 1.0 CB A:ASP345 4.6 60.1 1.0 CB A:ASP343 4.6 52.8 1.0 CA A:GLN349 4.6 46.1 1.0 CA A:ASP343 4.6 57.1 1.0 CA A:ASP351 4.6 70.1 1.0 CB A:ASN347 4.7 62.7 1.0 CG A:GLN349 4.7 47.8 1.0 N A:ASN347 4.8 63.3 1.0 C A:ASP343 5.0 59.3 1.0 CA A:ASP345 5.0 56.9 1.0

Calcium binding site 3 out of 6 in the Fxiiia in Complex with the Inhibitor ZED2360


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 ZED2360 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca803 b:51.4 occ:1.00 O A:ALA457 2.3 61.5 1.0 OE2 A:GLU485 2.4 41.9 1.0 OD1 A:ASN436 2.4 55.7 1.0 O A:HOH922 2.5 35.6 1.0 OE1 A:GLU485 2.5 58.2 1.0 OE2 A:GLU490 2.5 62.8 1.0 O A:HOH944 2.6 48.4 1.0 CD A:GLU485 2.8 54.1 1.0 C A:ALA457 3.4 59.1 1.0 CG A:ASN436 3.5 50.2 1.0 CD A:GLU490 3.7 62.2 1.0 NZ A:LYS482 4.0 40.0 1.0 ND2 A:ASN436 4.1 49.2 1.0 CA A:THR458 4.1 46.4 1.0 N A:THR458 4.2 54.5 1.0 CG A:GLU485 4.3 59.6 1.0 O A:ASN436 4.4 45.4 1.0 CE A:LYS482 4.4 46.9 1.0 OE1 A:GLU490 4.4 65.8 1.0 CA A:ALA457 4.4 56.6 1.0 NH1 A:ARG491 4.5 62.0 1.0 OD1 A:ASP438 4.5 54.0 1.0 CG A:GLU490 4.6 57.7 1.0 O A:ILE460 4.7 41.1 1.0 CA A:ASN436 4.7 45.8 1.0 CB A:ASN436 4.7 42.0 1.0 C A:ASN436 4.8 46.7 1.0 CB A:ALA457 4.8 51.9 1.0 C A:THR458 4.9 52.1 1.0

Calcium binding site 4 out of 6 in the Fxiiia in Complex with the Inhibitor ZED2360


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 ZED2360 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca801 b:38.8 occ:1.00 O B:ASN267 2.3 39.6 1.0 O B:HOH912 2.4 36.5 1.0 O B:LYS269 2.4 51.3 1.0 O B:ALA264 2.4 38.5 1.0 OD1 B:ASN267 2.5 41.2 1.0 OD2 B:ASP271 2.5 51.6 1.0 OD1 B:ASP271 2.5 52.7 1.0 CG B:ASP271 2.9 51.8 1.0 CG B:ASN267 3.2 49.8 1.0 C B:ASN267 3.3 47.5 1.0 C B:ALA264 3.4 37.9 1.0 C B:LYS269 3.5 55.2 1.0 N B:LYS269 3.6 48.1 1.0 ND2 B:ASN267 3.8 46.5 1.0 C B:ALA268 3.9 48.3 1.0 CA B:LYS269 4.0 55.6 1.0 N B:ALA268 4.1 46.9 1.0 CA B:ASN267 4.1 42.6 1.0 CA B:ALA264 4.2 45.2 1.0 O B:ALA268 4.2 56.1 1.0 CB B:ASN267 4.2 40.9 1.0 CB B:ASP271 4.3 39.0 1.0 CA B:ALA268 4.3 46.1 1.0 N B:ASN267 4.3 39.3 1.0 N B:ASP271 4.4 43.0 1.0 N B:MET265 4.4 49.5 1.0 CA B:MET265 4.5 49.3 1.0 O B:TYR407 4.5 42.8 1.0 CB B:ALA264 4.5 44.7 1.0 OD2 B:ASP270 4.5 56.8 1.0 CB B:LYS269 4.6 50.9 1.0 CB B:ASP270 4.6 50.9 1.0 N B:ASP270 4.6 49.0 1.0 C B:MET265 4.7 51.0 1.0 N B:GLY273 4.8 39.2 1.0 CA B:ASP271 4.9 45.0 1.0 O B:HOH915 4.9 37.2 1.0 CA B:GLY273 4.9 38.6 1.0 O B:MET265 5.0 46.4 1.0 CG B:ASP270 5.0 53.8 1.0

Calcium binding site 5 out of 6 in the Fxiiia in Complex with the Inhibitor ZED2360


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 ZED2360 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca802 b:68.1 occ:1.00 OD2 B:ASP345 2.3 86.3 1.0 OD1 B:ASP343 2.3 64.3 1.0 OD1 B:ASN347 2.4 64.9 1.0 OD2 B:ASP367 2.4 67.7 1.0 O B:GLN349 2.4 67.6 1.0 OD2 B:ASP351 2.5 79.7 1.0 OD1 B:ASP345 2.6 87.8 1.0 CG B:ASP345 2.8 81.8 1.0 CG B:ASN347 3.3 62.6 1.0 CG B:ASP367 3.4 72.2 1.0 CG B:ASP343 3.5 63.1 1.0 OD1 B:ASP367 3.6 74.5 1.0 C B:GLN349 3.6 68.5 1.0 ND2 B:ASN347 3.7 64.0 1.0 CG B:ASP351 3.7 81.4 1.0 OD2 B:ASP343 4.0 60.7 1.0 N B:ASP351 4.1 68.0 1.0 CB B:ASP345 4.2 68.6 1.0 CB B:ASP351 4.3 78.6 1.0 N B:GLN349 4.4 67.8 1.0 N B:ASP345 4.4 61.1 1.0 CA B:MET350 4.4 64.6 1.0 N B:MET350 4.5 61.3 1.0 CG B:GLN349 4.5 77.0 1.0 CA B:GLN349 4.6 70.0 1.0 CB B:ASN347 4.6 59.1 1.0 N B:ASN347 4.7 67.3 1.0 C B:MET350 4.7 67.2 1.0 CB B:ASP343 4.7 53.8 1.0 OD1 B:ASP351 4.7 87.1 1.0 CB B:ASP367 4.7 70.5 1.0 N B:ASN344 4.8 69.7 1.0 CA B:ASP345 4.8 64.6 1.0 CE B:MET350 4.8 66.7 1.0 CA B:ASP343 4.8 60.8 1.0 CA B:ASP351 4.9 75.6 1.0 N B:LEU348 5.0 62.0 1.0

Calcium binding site 6 out of 6 in the Fxiiia in Complex with the Inhibitor ZED2360


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 ZED2360 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca803 b:59.7 occ:1.00 O B:ALA457 2.3 75.3 1.0 OE2 B:GLU490 2.4 68.0 1.0 OE2 B:GLU485 2.4 63.1 1.0 O B:HOH917 2.5 40.6 1.0 OD1 B:ASN436 2.5 70.0 1.0 OE1 B:GLU485 2.6 80.6 1.0 CD B:GLU485 2.8 76.9 1.0 CD B:GLU490 3.4 64.0 1.0 C B:ALA457 3.5 72.0 1.0 CG B:ASN436 3.6 69.4 1.0 NH2 B:ARG491 4.0 65.4 1.0 OE1 B:GLU490 4.2 65.8 1.0 NZ B:LYS482 4.2 59.0 1.0 ND2 B:ASN436 4.2 73.1 1.0 CA B:THR458 4.3 68.3 1.0 CG B:GLU490 4.3 70.5 1.0 N B:THR458 4.3 68.7 1.0 CG B:GLU485 4.3 82.2 1.0 O B:ASN436 4.3 69.0 1.0 O B:HOH963 4.4 41.6 1.0 CA B:ALA457 4.4 71.2 1.0 OD1 B:ASP438 4.6 74.1 1.0 O B:ILE460 4.6 65.5 1.0 CA B:ASN436 4.7 56.8 1.0 CB B:ALA457 4.7 69.1 1.0 CB B:ASN436 4.8 56.5 1.0 C B:ASN436 4.8 62.4 1.0 CE B:LYS482 4.9 60.5 1.0

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