Calcium in PDB 2cn0: Complex of Recombinant Human Thrombin with A Designed Inhibitor

All present enzymatic activity of Complex of Recombinant Human Thrombin with A Designed Inhibitor:
3.4.21.5;

The structure of Complex of Recombinant Human Thrombin with A Designed Inhibitor, PDB code: 2cn0 was solved by A.Hoffmann-Roder, E.Schweizer, J.Egger, P.Seiler, U.Obst-Sander, B.Wagner, M.Kansy, D.W.Banner, F.Diederich, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	71.43 / 1.30
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	70.640, 71.410, 72.520, 90.00, 100.35, 90.00
R / Rfree (%)	18.4 / 20.4

The structure of Complex of Recombinant Human Thrombin with A Designed Inhibitor also contains other interesting chemical elements:

Fluorine	(F)	3 atoms
Sodium	(Na)	1 atom

The binding sites of Calcium atom in the Complex of Recombinant Human Thrombin with A Designed Inhibitor (pdb code 2cn0). 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 Complex of Recombinant Human Thrombin with A Designed Inhibitor, PDB code: 2cn0:

Calcium binding site 1 out of 1 in the Complex of Recombinant Human Thrombin with A Designed Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Complex of Recombinant Human Thrombin with A Designed Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ H:Ca1249 b:18.4 occ:1.00 O H:THR172 2.6 18.6 1.0 O H:LYS169 2.6 19.4 1.0 O H:HOH2233 2.8 26.8 1.0 O H:HOH2246 3.0 19.1 1.0 HG2 H:LYS169 3.6 20.4 0.5 HA H:ASP170 3.6 18.4 1.0 C H:LYS169 3.7 18.9 1.0 HA H:ARG173 3.7 19.1 1.0 C H:THR172 3.8 18.2 1.0 H H:THR172 3.9 19.1 1.0 HG3 H:LYS169 4.1 20.4 0.5 CG H:LYS169 4.3 20.3 0.5 CA H:ASP170 4.4 18.2 1.0 N H:ASP170 4.5 18.8 1.0 CA H:ARG173 4.5 18.8 1.0 N H:ARG173 4.6 18.6 1.0 N H:THR172 4.6 18.4 1.0 HA H:LYS169 4.7 19.4 1.0 O H:HOH2241 4.7 28.0 1.0 HG22 H:THR172 4.7 19.2 1.0 C H:ASP170 4.7 17.6 1.0 CA H:LYS169 4.7 19.3 1.0 HG21 H:THR172 4.8 19.2 1.0 CA H:THR172 4.9 19.3 1.0 OD1 H:ASP170 4.9 25.1 1.0 O H:HOH2245 5.0 47.0 1.0 C H:ARG173 5.0 19.5 1.0 O H:HOH2249 5.0 21.2 1.0 NZ H:LYS169 5.0 24.8 0.5 HE2 H:LYS169 5.0 23.5 0.5

A.Hoffmann-Roder, E.Schweizer, J.Egger, P.Seiler, U.Obst-Sander, B.Wagner, M.Kansy, D.W.Banner, F.Diederich. Mapping the Fluorophilicity of A Hydrophobic Pocket: Synthesis and Biological Evaluation of Tricyclic Thrombin Inhibitors Directing Fluorinated Alkyl Groups Into the P Pocket Chemmedchem V. 1 1205 2006.
ISSN: ISSN 1860-7179
PubMed: 17001711
DOI: 10.1002/CMDC.200600124