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Calcium in PDB 5mhl: Fxiiia in Complex with the Inhibitor MI0621

Enzymatic activity of Fxiiia in Complex with the Inhibitor MI0621

All present enzymatic activity of Fxiiia in Complex with the Inhibitor MI0621:
2.3.2.13;

Protein crystallography data

The structure of Fxiiia in Complex with the Inhibitor MI0621, PDB code: 5mhl 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) 48.83 / 2.40
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 57.213, 80.993, 103.329, 88.12, 76.87, 81.47
R / Rfree (%) 17.2 / 23.1

Calcium Binding Sites:

The binding sites of Calcium atom in the Fxiiia in Complex with the Inhibitor MI0621 (pdb code 5mhl). 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 MI0621, PDB code: 5mhl:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6;

Calcium binding site 1 out of 6 in 5mhl

Go back to Calcium Binding Sites List in 5mhl
Calcium binding site 1 out of 6 in the Fxiiia in Complex with the Inhibitor MI0621


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 MI0621 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca801

b:37.6
occ:1.00
O A:HOH982 2.3 22.5 1.0
OE1 A:GLU485 2.3 54.8 1.0
OE2 A:GLU490 2.3 63.6 1.0
O A:ALA457 2.4 46.1 1.0
OD1 A:ASN436 2.4 39.5 1.0
OE2 A:GLU485 2.4 46.7 1.0
O A:HOH959 2.5 26.9 1.0
CD A:GLU485 2.7 45.0 1.0
CD A:GLU490 3.4 67.2 1.0
CG A:ASN436 3.5 46.7 1.0
C A:ALA457 3.6 43.7 1.0
ND2 A:ASN436 4.0 48.6 1.0
OE1 A:GLU490 4.0 77.2 1.0
NZ A:LYS482 4.1 43.3 1.0
CA A:THR458 4.2 48.5 1.0
CG A:GLU485 4.2 48.2 1.0
CG A:GLU490 4.3 62.2 1.0
N A:THR458 4.4 42.0 1.0
O A:HOH1004 4.4 36.9 1.0
NH1 A:ARG491 4.4 53.2 1.0
O A:ASN436 4.5 43.1 1.0
CE A:LYS482 4.6 40.6 1.0
CA A:ALA457 4.6 48.4 1.0
CB A:ASN436 4.7 33.4 1.0
O A:ILE460 4.8 45.4 1.0
OD1 A:ASP438 4.8 43.5 1.0
CA A:ASN436 4.8 38.6 1.0
C A:THR458 4.9 51.1 1.0
CB A:ALA457 4.9 44.1 1.0
C A:ASN436 5.0 41.3 1.0
CB A:GLU485 5.0 41.4 1.0

Calcium binding site 2 out of 6 in 5mhl

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Calcium binding site 2 out of 6 in the Fxiiia in Complex with the Inhibitor MI0621


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 MI0621 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca802

b:38.9
occ:1.00
O A:ALA264 2.2 30.7 1.0
O A:ASN267 2.4 22.5 1.0
O A:LYS269 2.4 32.4 1.0
OD1 A:ASP271 2.4 50.9 1.0
OD1 A:ASN267 2.4 23.1 1.0
O A:HOH943 2.5 33.0 1.0
OD2 A:ASP271 2.8 49.2 1.0
CG A:ASP271 2.9 52.2 1.0
C A:ALA264 3.3 24.8 1.0
C A:ASN267 3.4 27.1 1.0
CG A:ASN267 3.4 33.4 1.0
C A:LYS269 3.5 32.6 1.0
N A:LYS269 3.7 32.5 1.0
C A:ALA268 3.9 34.3 1.0
CA A:LYS269 4.1 32.1 1.0
CA A:ALA264 4.2 22.3 1.0
ND2 A:ASN267 4.2 22.6 1.0
N A:MET265 4.2 32.8 1.0
N A:ALA268 4.2 30.4 1.0
CA A:ASN267 4.2 28.4 1.0
CA A:MET265 4.3 32.8 1.0
CB A:ASP271 4.3 41.2 1.0
N A:ASP271 4.3 33.3 1.0
N A:ASN267 4.3 21.4 1.0
O A:ALA268 4.3 36.8 1.0
CB A:ASN267 4.4 22.3 1.0
CA A:ALA268 4.4 32.7 1.0
O A:TYR407 4.5 30.6 1.0
CB A:ALA264 4.5 22.9 1.0
CB A:LYS269 4.6 36.1 1.0
N A:ASP270 4.6 32.9 1.0
CB A:ASP270 4.6 40.6 1.0
C A:MET265 4.7 33.3 1.0
N A:GLY273 4.7 30.8 1.0
OD2 A:ASP270 4.8 44.1 1.0
CA A:GLY273 4.8 22.4 1.0
CA A:ASP271 4.8 36.8 1.0
O A:MET265 5.0 31.7 1.0

Calcium binding site 3 out of 6 in 5mhl

Go back to Calcium Binding Sites List in 5mhl
Calcium binding site 3 out of 6 in the Fxiiia in Complex with the Inhibitor MI0621


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 MI0621 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca803

b:46.9
occ:1.00
OD1 A:ASP345 2.2 60.1 1.0
OD1 A:ASP343 2.2 49.7 1.0
O A:GLN349 2.3 44.4 1.0
OD2 A:ASP367 2.4 48.3 1.0
OD2 A:ASP351 2.4 66.5 1.0
OD1 A:ASN347 2.5 41.7 1.0
CG A:ASP345 3.3 62.5 1.0
CG A:ASP367 3.3 42.8 1.0
CG A:ASP343 3.4 46.6 1.0
CG A:ASN347 3.5 53.3 1.0
OD1 A:ASP367 3.5 43.4 1.0
C A:GLN349 3.6 51.0 1.0
CG A:ASP351 3.6 69.2 1.0
OD2 A:ASP345 3.6 67.3 1.0
ND2 A:ASN347 3.9 62.9 1.0
OD2 A:ASP343 4.0 42.6 1.0
N A:ASP351 4.1 52.8 1.0
N A:GLN349 4.1 49.4 1.0
N A:ASP345 4.3 44.5 1.0
CB A:ASP351 4.4 62.8 1.0
CA A:GLN349 4.5 54.0 1.0
N A:MET350 4.5 55.7 1.0
N A:ASN344 4.5 46.7 1.0
OD1 A:ASP351 4.5 68.5 1.0
CA A:MET350 4.5 58.1 1.0
CB A:ASP345 4.6 55.0 1.0
N A:ASN347 4.6 50.9 1.0
CB A:ASP343 4.6 45.5 1.0
CG A:GLN349 4.7 55.8 1.0
CB A:ASP367 4.7 42.9 1.0
CA A:ASP343 4.7 49.7 1.0
N A:LEU348 4.7 48.2 1.0
C A:MET350 4.7 58.7 1.0
CB A:ASN347 4.8 54.7 1.0
CA A:ASP345 4.8 44.0 1.0
N A:ALA346 4.8 38.5 1.0
CE A:MET350 4.8 54.2 1.0
C A:ASP345 4.9 42.3 1.0
CA A:ASP351 4.9 57.3 1.0

Calcium binding site 4 out of 6 in 5mhl

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Calcium binding site 4 out of 6 in the Fxiiia in Complex with the Inhibitor MI0621


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 MI0621 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca801

b:36.9
occ:1.00
OD1 B:ASP343 2.2 33.6 1.0
OD2 B:ASP367 2.3 33.4 1.0
OD1 B:ASP345 2.3 63.8 1.0
O B:GLN349 2.4 28.8 1.0
OD2 B:ASP351 2.4 45.4 1.0
OD1 B:ASN347 2.5 33.5 1.0
CG B:ASP367 3.2 36.4 1.0
CG B:ASP343 3.4 33.8 1.0
OD1 B:ASP367 3.4 36.2 1.0
CG B:ASP345 3.4 56.5 1.0
CG B:ASN347 3.4 30.6 1.0
C B:GLN349 3.6 38.6 1.0
CG B:ASP351 3.6 47.6 1.0
OD2 B:ASP345 3.8 54.4 1.0
ND2 B:ASN347 3.9 35.8 1.0
OD2 B:ASP343 3.9 32.5 1.0
N B:GLN349 4.1 44.8 1.0
N B:ASP351 4.2 34.2 1.0
N B:ASP345 4.4 29.8 1.0
CB B:ASP351 4.5 45.1 1.0
N B:ASN347 4.5 36.6 1.0
CA B:GLN349 4.5 40.6 1.0
OD1 B:ASP351 4.5 49.7 1.0
CB B:ASP343 4.5 28.2 1.0
N B:MET350 4.5 36.1 1.0
CG B:GLN349 4.6 43.8 1.0
N B:ASN344 4.6 34.6 1.0
CB B:ASP367 4.6 36.7 1.0
CA B:MET350 4.6 38.7 1.0
N B:LEU348 4.6 32.6 1.0
CA B:ASP343 4.6 28.7 1.0
CB B:ASN347 4.7 34.5 1.0
CE B:MET350 4.7 50.4 1.0
CB B:ASP345 4.7 41.4 1.0
C B:MET350 4.9 38.5 1.0
N B:ALA346 4.9 36.6 1.0
CA B:ASP345 4.9 33.7 1.0
CA B:ASN347 4.9 36.4 1.0
C B:ASP345 4.9 36.1 1.0
C B:ASN347 5.0 33.9 1.0
CA B:ASP351 5.0 37.7 1.0

Calcium binding site 5 out of 6 in 5mhl

Go back to Calcium Binding Sites List in 5mhl
Calcium binding site 5 out of 6 in the Fxiiia in Complex with the Inhibitor MI0621


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 MI0621 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca802

b:32.7
occ:1.00
O B:ALA457 2.3 34.5 1.0
OD1 B:ASN436 2.3 40.0 1.0
OE2 B:GLU490 2.4 42.9 1.0
OE1 B:GLU485 2.4 50.0 1.0
OE2 B:GLU485 2.4 37.3 1.0
O B:HOH993 2.4 27.1 1.0
O B:HOH941 2.6 25.5 1.0
CD B:GLU485 2.8 35.4 1.0
CG B:ASN436 3.3 32.9 1.0
CD B:GLU490 3.4 44.7 1.0
C B:ALA457 3.5 30.9 1.0
ND2 B:ASN436 3.7 33.2 1.0
NH1 B:ARG491 4.0 32.5 1.0
O B:HOH933 4.1 29.1 1.0
OE1 B:GLU490 4.1 37.3 1.0
CG B:GLU485 4.3 34.0 1.0
CA B:THR458 4.3 36.8 1.0
NZ B:LYS482 4.3 31.0 1.0
N B:THR458 4.3 38.9 1.0
O B:HOH1031 4.4 41.3 1.0
CG B:GLU490 4.4 43.4 1.0
O B:ASN436 4.5 30.4 1.0
CA B:ALA457 4.5 33.5 1.0
CB B:ASN436 4.6 30.1 1.0
OD1 B:ASP438 4.7 40.6 1.0
CB B:ALA457 4.7 40.1 1.0
CA B:ASN436 4.8 26.7 1.0
O B:ILE460 4.9 41.6 1.0
C B:ASN436 4.9 29.1 1.0
C B:THR458 4.9 38.9 1.0

Calcium binding site 6 out of 6 in 5mhl

Go back to Calcium Binding Sites List in 5mhl
Calcium binding site 6 out of 6 in the Fxiiia in Complex with the Inhibitor MI0621


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 MI0621 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca807

b:26.8
occ:1.00
O B:LYS269 2.2 25.3 1.0
O B:ASN267 2.4 28.4 1.0
OD1 B:ASN267 2.4 22.1 1.0
O B:ALA264 2.4 32.2 1.0
OD1 B:ASP271 2.4 32.1 1.0
O B:HOH991 2.4 25.6 1.0
OD2 B:ASP271 2.5 28.2 1.0
CG B:ASP271 2.8 26.7 1.0
C B:ASN267 3.3 29.9 1.0
C B:LYS269 3.4 24.5 1.0
CG B:ASN267 3.4 33.0 1.0
C B:ALA264 3.5 28.8 1.0
N B:LYS269 3.6 27.3 1.0
C B:ALA268 3.7 26.0 1.0
CA B:LYS269 3.9 28.5 1.0
N B:ALA268 4.1 22.4 1.0
O B:ALA268 4.1 32.2 1.0
CA B:ASN267 4.2 34.0 1.0
ND2 B:ASN267 4.2 21.7 1.0
CB B:ASP271 4.2 22.6 1.0
CA B:ALA268 4.2 25.6 1.0
CA B:ALA264 4.3 28.2 1.0
N B:ASP271 4.3 24.0 1.0
CB B:ASN267 4.3 21.9 1.0
N B:ASN267 4.4 21.4 1.0
N B:MET265 4.4 23.8 1.0
CB B:LYS269 4.4 31.8 1.0
CA B:MET265 4.4 31.5 1.0
OD2 B:ASP270 4.5 37.8 1.0
N B:ASP270 4.5 26.6 1.0
CB B:ASP270 4.6 23.7 1.0
CB B:ALA264 4.7 21.3 1.0
O B:TYR407 4.7 28.4 1.0
N B:GLY273 4.7 30.4 1.0
C B:MET265 4.8 32.2 1.0
CA B:ASP271 4.8 27.2 1.0
CE B:MET406 4.9 48.6 1.0
CA B:GLY273 4.9 21.9 1.0
CA B:ASP270 5.0 29.9 1.0
CG B:ASP270 5.0 31.1 1.0

Reference:

M.Stieler, A.Heine, G.Klebe. Fxiiia in Complex with the Inhibitor MI0621 To Be Published.
Page generated: Wed Jul 9 08:19:27 2025

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