Calcium in PDB 2vvu: Aminopyrrolidine Factor Xa Inhibitor

All present enzymatic activity of Aminopyrrolidine Factor Xa Inhibitor:
3.4.21.6;

The structure of Aminopyrrolidine Factor Xa Inhibitor, PDB code: 2vvu was solved by K.Groebke-Zbinden, D.W.Banner, J.M.Benz, F.Blasco, G.Decoret, J.Himber, B.Kuhn, N.Panday, F.Ricklin, P.Risch, D.Schlatter, M.Stahl, R.Unger, W.Haap, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.89 / 2.3
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	48.890, 74.670, 76.970, 90.00, 90.00, 90.00
R / Rfree (%)	21.6 / 30.9

The structure of Aminopyrrolidine Factor Xa Inhibitor also contains other interesting chemical elements:

Fluorine	(F)	1 atom
Chlorine	(Cl)	1 atom
Sodium	(Na)	1 atom

The binding sites of Calcium atom in the Aminopyrrolidine Factor Xa Inhibitor (pdb code 2vvu). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the Aminopyrrolidine Factor Xa Inhibitor, PDB code: 2vvu:

Calcium binding site 1 out of 1 in the Aminopyrrolidine Factor Xa Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Aminopyrrolidine Factor Xa Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1245 b:60.5 occ:1.00 OD1 A:ASP70 2.4 58.6 1.0 O A:GLN75 2.4 62.4 1.0 O A:ASN72 2.4 58.6 1.0 OE1 A:GLU80 2.4 67.0 1.0 O A:HOH2028 2.8 44.1 1.0 O A:HOH2029 2.9 66.9 1.0 CG A:ASP70 3.2 55.3 1.0 C A:GLN75 3.3 63.3 1.0 C A:ASN72 3.3 57.8 1.0 CD A:GLU80 3.4 67.2 1.0 OD2 A:ASP70 3.6 57.2 1.0 CG A:GLU80 3.7 66.5 1.0 N A:GLU76 3.9 64.4 1.0 CA A:GLU76 4.0 65.4 1.0 N A:THR73 4.1 58.5 1.0 N A:GLN75 4.1 62.3 1.0 N A:ASN72 4.1 56.5 1.0 OE2 A:GLU76 4.1 67.0 1.0 CA A:ASN72 4.2 57.0 1.0 CA A:THR73 4.2 59.0 1.0 CB A:ASP70 4.3 54.0 1.0 CA A:GLN75 4.3 62.7 1.0 N A:GLU77 4.3 66.2 1.0 C A:THR73 4.4 59.5 1.0 OE2 A:GLU80 4.5 66.2 1.0 CB A:ASN72 4.5 56.3 1.0 C A:GLU76 4.7 65.8 1.0 CD A:GLU76 4.7 66.6 1.0 CA A:ASP70 4.7 53.5 1.0 O A:THR73 4.8 59.6 1.0 N A:ARG71 4.8 54.5 1.0 N A:GLU74 4.8 60.2 1.0 CB A:GLN75 4.9 62.5 1.0

K.G.Zbinden, L.Anselm, D.W.Banner, J.M.Benz, F.Blasco, G.Decoret, J.Himber, B.Kuhn, N.Panday, F.Ricklin, P.Risch, D.Schlatter, M.Stahl, S.Thomi, R.Unger, W.Haap. Design of Novel Aminopyrrolidine Factor Xa Inhibitors From A Screening Hit. Eur.J.Med.Chem. V. 44 2787 2009.
ISSN: ISSN 0223-5234
PubMed: 19200624
DOI: 10.1016/J.EJMECH.2008.12.025