Calcium in PDB 4btu: Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 57.

All present enzymatic activity of Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 57.:
3.4.21.6;

The structure of Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 57., PDB code: 4btu was solved by J.Meneyrol, M.Follmann, G.Lassalle, V.Wehner, G.Barre, T.Rousseaux, J.M.Altenburger, F.Petit, Z.Bocskei, C.Stehlin-Gaon, H.Schreuder, N.Alet, J.-P.Herault, L.Millet, F.Dol, C.Hasbrand, P.Schaeffer, F.Sadoun, S.Klieber, C.Briot, F.Bono, J.-M.Herbert, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.51 / 2.37
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	55.760, 55.760, 173.140, 90.00, 90.00, 120.00
R / Rfree (%)	16.932 / 24.761

The structure of Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 57. also contains other interesting chemical elements:

Fluorine	(F)	4 atoms
Chlorine	(Cl)	8 atoms

The binding sites of Calcium atom in the Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 57. (pdb code 4btu). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 57., PDB code: 4btu:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 57.


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 57. within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca1245 b:57.6 occ:1.00 O B:ASN72 2.4 43.9 1.0 O B:GLN75 2.4 57.1 1.0 OD1 B:ASP70 2.5 37.4 1.0 OE2 B:GLU80 3.3 45.9 1.0 C B:ASN72 3.4 44.5 1.0 CD B:GLU80 3.4 45.4 1.0 N B:GLU77 3.6 59.1 1.0 N B:ASN72 3.6 41.9 1.0 CB B:GLU77 3.6 60.3 1.0 CG B:ASP70 3.6 37.9 1.0 C B:GLN75 3.6 57.2 1.0 OE1 B:GLU80 3.8 46.2 1.0 CA B:ASN72 3.8 43.5 1.0 CG B:GLU80 3.9 44.5 1.0 CA B:GLU76 4.1 57.9 1.0 CB B:ASN72 4.1 43.9 1.0 CA B:GLU77 4.1 59.4 1.0 N B:ARG71 4.2 39.6 1.0 C B:GLU76 4.2 58.3 1.0 OD2 B:ASP70 4.2 38.2 1.0 N B:GLU76 4.3 57.5 1.0 O B:HOH2079 4.3 45.6 1.0 OE1 B:GLU77 4.4 62.7 1.0 N B:THR73 4.5 46.1 1.0 CA B:ASP70 4.5 38.5 1.0 CB B:ASP70 4.6 38.2 1.0 CG B:GLU77 4.7 61.8 1.0 C B:ARG71 4.7 41.1 1.0 CA B:GLN75 4.7 57.1 1.0 N B:GLN75 4.8 55.9 1.0 C B:ASP70 4.9 39.0 1.0 CA B:THR73 4.9 48.1 1.0

Calcium binding site 2 out of 2 in the Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 57.


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 57. within 5.0Å range: probe atom residue distance (Å) B Occ F:Ca1245 b:94.4 occ:1.00 O F:ASN72 1.9 41.9 1.0 OE2 F:GLU80 2.1 40.7 1.0 OD1 F:ASP70 2.6 38.8 1.0 C F:ASN72 3.0 41.8 1.0 O F:GLN75 3.1 45.9 1.0 CD F:GLU80 3.3 40.3 1.0 N F:ASN72 3.4 40.9 1.0 OE1 F:GLU77 3.5 49.5 1.0 CA F:ASN72 3.6 41.5 1.0 O F:HOH2074 3.7 23.8 1.0 C F:GLN75 3.8 46.4 1.0 CG F:ASP70 3.8 38.5 1.0 CB F:ASN72 3.9 41.3 1.0 CA F:GLU76 4.0 47.7 1.0 OE1 F:GLU80 4.0 40.3 1.0 N F:GLU77 4.1 47.4 1.0 C F:GLU76 4.1 47.8 1.0 N F:THR73 4.1 42.5 1.0 CG F:GLU77 4.2 48.9 1.0 CG F:GLU80 4.2 40.0 1.0 N F:GLU76 4.2 47.3 1.0 N F:ARG71 4.2 39.0 1.0 CD F:GLU77 4.3 49.6 1.0 CB F:GLU77 4.5 48.0 1.0 CA F:ASP70 4.5 38.0 1.0 CA F:THR73 4.5 43.1 1.0 OD2 F:ASP70 4.6 38.5 1.0 C F:ARG71 4.7 40.4 1.0 CB F:ASP70 4.7 38.2 1.0 O F:GLU76 4.8 48.1 1.0 N F:GLN75 4.8 45.2 1.0 C F:ASP70 4.8 38.3 1.0 CA F:GLN75 4.9 45.9 1.0 CA F:GLU77 4.9 47.4 1.0 CG F:ASN72 5.0 41.3 1.0 C F:THR73 5.0 43.5 1.0

J.Meneyrol, M.Follmann, G.Lassalle, V.Wehner, G.Barre, T.Rousseaux, J.Altenburger, F.Petit, Z.Bocskei, H.Schreuder, N.Alet, J.Herault, L.Millet, F.Dol, P.Florian, P.Schaeffer, F.Sadoun, S.Klieber, C.Briot, F.Bono, J.Herbert. 5-Chlorothiophene-2-Carboxylic Acid [(S)-2-[2-Methyl-3-(2- Oxopyrrolidin-1-Yl)Benzenesulfonylamino]-3-(4- Methylpiperazin-1-Yl)-3-Oxopropyl]Amide (SAR107375), A Selective and Potent Orally Active Dual Thrombin and Factor Xa Inhibitor. J.Med.Chem. V. 56 9441 2013.
ISSN: ISSN 0022-2623
PubMed: 24175584
DOI: 10.1021/JM4005835