Calcium in PDB 1lpk: Crystal Structure of Fxa in Complex with 125.

All present enzymatic activity of Crystal Structure of Fxa in Complex with 125.:
3.4.21.6;

The structure of Crystal Structure of Fxa in Complex with 125., PDB code: 1lpk was solved by H.A.Schreuder, P.Loenze, V.Brachvogel, A.Liesum, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.702, 72.196, 78.612, 90.00, 90.00, 90.00
R / Rfree (%)	19.2 / 28

The binding sites of Calcium atom in the Crystal Structure of Fxa in Complex with 125. (pdb code 1lpk). 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 Fxa in Complex with 125., PDB code: 1lpk:

Calcium binding site 1 out of 1 in the Crystal Structure of Fxa in Complex with 125.


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 Fxa in Complex with 125. within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca1 b:60.9 occ:1.00 O B:HOH372 2.2 13.3 1.0 O B:HOH388 2.3 52.6 1.0 O B:GLN75 2.3 67.7 1.0 OD1 B:ASP70 2.8 25.9 1.0 OD2 B:ASP70 3.1 23.4 1.0 O B:ASN72 3.1 32.3 1.0 CG B:ASP70 3.2 24.0 1.0 O B:THR73 3.4 42.7 1.0 C B:GLN75 3.6 67.6 1.0 OE1 B:GLU80 3.6 37.5 1.0 CG B:GLU80 3.8 31.9 1.0 CD B:GLU80 3.8 35.4 1.0 C B:THR73 4.0 40.5 1.0 OE1 B:GLU76 4.1 80.5 1.0 CA B:THR73 4.1 37.4 1.0 C B:ASN72 4.1 30.1 1.0 O B:HOH383 4.2 42.3 1.0 OE2 B:GLU76 4.2 80.2 1.0 N B:GLN75 4.2 62.1 1.0 CD B:GLU76 4.3 78.0 1.0 N B:GLU76 4.4 70.2 1.0 CA B:GLU76 4.5 70.7 1.0 NH1 B:ARG67 4.5 24.8 1.0 CA B:GLN75 4.5 66.0 1.0 N B:THR73 4.5 32.6 1.0 CB B:ASP70 4.6 23.5 1.0 O B:HOH468 4.6 42.1 1.0 OE2 B:GLU80 4.6 40.8 1.0 O B:HOH442 4.7 20.3 1.0 CB B:GLU80 4.7 27.7 1.0 CD B:ARG67 4.7 15.9 1.0 CZ B:ARG67 4.8 24.8 1.0 NE B:ARG67 4.9 22.8 1.0 N B:GLU74 5.0 44.0 1.0

H.Matter, E.Defossa, U.Heinelt, P.M.Blohm, D.Schneider, A.Mueller, S.Herok, H.A.Schreuder, A.Liesum, V.Brachvogel, P.Loenze, A.Walser, F.Al-Obeidi, P.Wildgoose. Design and Quantitative Structure-Activity Relationship of 3-Amidinobenzyl-1H-Indole-2-Carboxamides As Potent, Nonchiral, and Selective Inhibitors of Blood Coagulation Factor Xa J.Med.Chem. V. 45 2749 2002.
ISSN: ISSN 0022-2623
PubMed: 12061878
DOI: 10.1021/JM0111346