Calcium in PDB 4bti: Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 58.

All present enzymatic activity of Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 58.:
3.4.21.6;

The structure of Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 58., PDB code: 4bti 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)	36.99 / 2.29
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	55.650, 55.650, 173.160, 90.00, 90.00, 120.00
R / Rfree (%)	16.6 / 22.434

The structure of Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 58. also contains other interesting chemical elements:

Fluorine	(F)	4 atoms
Chlorine	(Cl)	2 atoms

The binding sites of Calcium atom in the Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 58. (pdb code 4bti). 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 58., PDB code: 4bti:
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 58.


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 58. within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca1245 b:58.8 occ:1.00 O B:ASN72 2.1 46.3 1.0 OE2 B:GLU80 2.2 46.0 1.0 O B:GLN75 2.3 58.6 1.0 O B:HOH2105 2.3 51.8 1.0 OD1 B:ASP70 2.5 36.4 1.0 OE2 B:GLU77 2.7 54.3 1.0 C B:ASN72 3.2 45.2 1.0 CD B:GLU80 3.2 44.3 1.0 CG B:ASP70 3.4 35.6 1.0 CD B:GLU77 3.5 56.1 1.0 C B:GLN75 3.5 60.6 1.0 OE1 B:GLU80 3.7 45.4 1.0 OD2 B:ASP70 3.9 36.2 1.0 N B:ASN72 4.0 42.2 1.0 CG B:GLU77 4.0 57.0 1.0 CA B:GLU76 4.0 62.3 1.0 CA B:ASN72 4.1 44.0 1.0 N B:THR73 4.1 46.7 1.0 CA B:THR73 4.1 48.5 1.0 N B:GLU76 4.2 62.4 1.0 OE1 B:GLU77 4.3 57.1 1.0 CG B:GLU80 4.3 42.5 1.0 OE1 B:GLU76 4.4 62.0 1.0 CB B:ASN72 4.4 45.1 1.0 C B:GLU76 4.4 61.8 1.0 N B:GLU77 4.4 60.1 1.0 C B:THR73 4.4 52.4 1.0 O B:HOH2108 4.5 51.4 1.0 N B:GLN75 4.5 60.1 1.0 CA B:GLN75 4.6 61.4 1.0 CB B:ASP70 4.6 34.7 1.0 O B:THR73 4.7 53.9 1.0 CA B:ASP70 4.8 34.6 1.0 N B:ARG71 4.8 37.7 1.0 N B:GLU74 5.0 55.9 1.0

Calcium binding site 2 out of 2 in the Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 58.


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 58. within 5.0Å range: probe atom residue distance (Å) B Occ F:Ca1245 b:49.6 occ:1.00 OE2 F:GLU80 2.2 48.9 1.0 O F:ASN72 2.5 40.3 1.0 OD1 F:ASP70 2.5 35.2 1.0 O F:GLN75 2.6 57.1 1.0 CD F:GLU80 3.3 46.3 1.0 C F:ASN72 3.4 40.1 1.0 N F:ASN72 3.6 37.5 1.0 CG F:ASP70 3.6 33.9 1.0 OE1 F:GLU77 3.6 56.6 1.0 CB F:GLU77 3.7 57.0 1.0 C F:GLN75 3.8 59.0 1.0 O F:HOH2087 3.8 30.3 1.0 CA F:ASN72 3.9 39.0 1.0 N F:GLU77 3.9 58.6 1.0 CB F:ASN72 4.0 40.3 1.0 OE1 F:GLU80 4.1 47.5 1.0 CG F:GLU80 4.1 44.2 1.0 N F:ARG71 4.1 34.6 1.0 C F:GLU76 4.1 60.4 1.0 CA F:GLU76 4.1 60.9 1.0 CA F:ASP70 4.3 33.0 1.0 OD2 F:ASP70 4.4 34.0 1.0 N F:GLU76 4.4 60.9 1.0 CA F:GLU77 4.5 57.2 1.0 CB F:ASP70 4.6 32.7 1.0 N F:THR73 4.6 41.2 1.0 CD F:GLU77 4.6 56.1 1.0 C F:ASP70 4.7 33.0 1.0 C F:ARG71 4.7 36.5 1.0 CG F:GLU77 4.8 57.1 1.0 O F:GLU76 4.8 61.8 1.0 OE1 F:GLU76 4.9 62.0 1.0 CA F:THR73 4.9 42.8 1.0 CA F:GLN75 4.9 59.4 1.0 N F:GLN75 5.0 57.1 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