Sodium in PDB 3po1: Thrombin in Complex with Benzothiazole Guanidine

All present enzymatic activity of Thrombin in Complex with Benzothiazole Guanidine:
3.4.21.5;

The structure of Thrombin in Complex with Benzothiazole Guanidine, PDB code: 3po1 was solved by Y.Xue, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.18 / 1.65
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	68.662, 71.414, 71.880, 90.00, 99.82, 90.00
R / Rfree (%)	22.7 / 26

The binding sites of Sodium atom in the Thrombin in Complex with Benzothiazole Guanidine (pdb code 3po1). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total only one binding site of Sodium was determined in the Thrombin in Complex with Benzothiazole Guanidine, PDB code: 3po1:

Sodium binding site 1 out of 1 in the Thrombin in Complex with Benzothiazole Guanidine


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Thrombin in Complex with Benzothiazole Guanidine within 5.0Å range: probe atom residue distance (Å) B Occ C:Na402 b:28.1 occ:1.00 O C:HOH56 2.3 28.3 1.0 O C:LYS266 2.3 25.7 1.0 O C:HOH47 2.3 30.8 1.0 O C:ARG263 2.4 30.9 1.0 O C:HOH10 2.5 25.0 1.0 O C:HOH28 2.8 25.5 1.0 C C:ARG263 3.4 31.2 1.0 C C:LYS266 3.5 25.4 1.0 O C:HOH91 3.8 40.8 1.0 O C:HOH41 3.9 27.2 1.0 N C:ARG263 3.9 31.1 1.0 N C:LYS266 3.9 27.1 1.0 C C:ASP262 4.0 31.4 1.0 O C:TYR220 4.1 28.9 1.0 O C:HOH17 4.2 25.4 1.0 CA C:LYS266 4.2 26.4 1.0 CA C:ASP262 4.2 31.3 1.0 N C:ASP264 4.2 31.2 1.0 CA C:ASP264 4.3 31.9 1.0 CA C:ARG263 4.3 31.5 1.0 N C:GLY265 4.4 30.5 1.0 OD1 C:ASP262 4.4 30.8 1.0 O C:ASP262 4.4 31.5 1.0 N C:TYR267 4.4 24.7 1.0 C C:ASP264 4.5 31.1 1.0 CB C:LYS266 4.6 26.8 1.0 CA C:TYR267 4.8 24.0 1.0 N C:ASP262 5.0 30.9 1.0 C C:GLY265 5.0 28.4 1.0

M.Karle, W.Knecht, Y.Xue. Discovery of Benzothiazole Guanidines As Novel Inhibitors of Thrombin and Trypsin IV. Bioorg.Med.Chem.Lett. V. 22 4839 2012.
ISSN: ISSN 0960-894X
PubMed: 22726924
DOI: 10.1016/J.BMCL.2012.05.046