Calcium in PDB 2bq7: Crystal Structure of Factor Xa in Complex with 43

All present enzymatic activity of Crystal Structure of Factor Xa in Complex with 43:
3.4.21.6;

The structure of Crystal Structure of Factor Xa in Complex with 43, PDB code: 2bq7 was solved by M.Nazare, D.W.Will, H.Matter, H.Schreuder, K.Ritter, M.Urmann, M.Essrich, A.Bauer, M.Wagner, J.Czech, V.Laux, V.Wehner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	200.00 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	55.940, 72.050, 78.550, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Calcium atom in the Crystal Structure of Factor Xa in Complex with 43 (pdb code 2bq7). 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 Crystal Structure of Factor Xa in Complex with 43, PDB code: 2bq7:

Calcium binding site 1 out of 1 in the Crystal Structure of Factor Xa in Complex with 43


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of Factor Xa in Complex with 43 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca1245 b:71.7 occ:1.00 OD1 B:ASP70 2.7 45.8 1.0 O B:ASN72 2.7 52.4 1.0 O B:GLN75 2.9 70.4 1.0 O B:HOH2068 2.9 96.5 1.0 O B:HOH2071 3.0 61.6 1.0 OE2 B:GLU80 3.1 59.7 1.0 C B:GLN75 3.4 70.1 1.0 CD B:GLU80 3.5 58.8 1.0 CG B:GLU80 3.5 57.5 1.0 CA B:GLU76 3.6 71.1 1.0 CG B:ASP70 3.6 45.0 1.0 N B:GLU76 3.7 70.7 1.0 C B:ASN72 3.7 52.5 1.0 O B:HOH2076 3.8 51.2 1.0 N B:GLN75 4.1 67.8 1.0 OD2 B:ASP70 4.2 45.6 1.0 O B:HOH2074 4.3 72.7 1.0 CG B:GLU76 4.3 72.7 1.0 N B:GLU77 4.3 70.7 1.0 OE1 B:GLU80 4.4 59.1 1.0 CA B:GLN75 4.4 69.4 1.0 C B:THR73 4.5 59.4 1.0 CA B:THR73 4.5 57.3 1.0 N B:THR73 4.5 54.8 1.0 C B:GLU76 4.5 71.0 1.0 CB B:GLU76 4.6 71.7 1.0 N B:ASN72 4.6 48.8 1.0 CA B:ASN72 4.7 51.2 1.0 CB B:ASP70 4.7 44.2 1.0 O B:THR73 4.7 59.2 1.0 N B:GLU74 4.8 61.9 1.0 CB B:GLU80 4.8 56.2 1.0 CB B:ASN72 4.9 51.4 1.0 CA B:ASP70 5.0 43.2 1.0

M.Nazare, D.W.Will, H.Matter, H.Schreuder, K.Ritter, M.Urmann, M.Essrich, A.Bauer, M.Wagner, J.Czech, M.Lorenz, V.Laux, V.Wehner. Probing the Subpockets of Factor Xa Reveals Two Binding Modes For Inhibitors Based on A 2-Carboxyindole Scaffold: A Study Combining Structure-Activity Relationship and X-Ray Crystallography. J.Med.Chem. V. 48 4511 2005.
ISSN: ISSN 0022-2623
PubMed: 15999990
DOI: 10.1021/JM0490540