Chlorine in PDB 1ce5: Bovine Pancreas Beta-Trypsin in Complex with Benzamidine

All present enzymatic activity of Bovine Pancreas Beta-Trypsin in Complex with Benzamidine:
3.4.21.4;

The structure of Bovine Pancreas Beta-Trypsin in Complex with Benzamidine, PDB code: 1ce5 was solved by N.Ota, C.Stroupe, J.M.S.Ferreira-Da-Silva, S.S.Shah, M.Mares-Guia, A.T.Brunger, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.00 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	63.787, 63.264, 69.249, 90.00, 90.00, 90.00
R / Rfree (%)	16.1 / 18.6

The structure of Bovine Pancreas Beta-Trypsin in Complex with Benzamidine also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Chlorine atom in the Bovine Pancreas Beta-Trypsin in Complex with Benzamidine (pdb code 1ce5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Bovine Pancreas Beta-Trypsin in Complex with Benzamidine, PDB code: 1ce5:

Chlorine binding site 1 out of 1 in the Bovine Pancreas Beta-Trypsin in Complex with Benzamidine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Bovine Pancreas Beta-Trypsin in Complex with Benzamidine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2 b:49.7 occ:1.00 N A:GLY174 3.6 22.9 1.0 O A:HOH814 3.7 32.4 1.0 CA A:GLY174 4.0 27.8 1.0 C A:PRO173 4.7 21.1 1.0 CA A:PRO173 4.8 23.2 1.0 CD A:LYS169 4.8 34.5 1.0 CB A:LYS169 4.9 19.4 1.0

N.Ota, C.Stroupe, J.M.Ferreira-Da-Silva, S.A.Shah, M.Mares-Guia, A.T.Brunger. Non-Boltzmann Thermodynamic Integration (Nbti) For Macromolecular Systems: Relative Free Energy of Binding of Trypsin to Benzamidine and Benzylamine. Proteins V. 37 641 1999.
ISSN: ISSN 0887-3585
PubMed: 10651279
DOI: 10.1002/(SICI)1097-0134(19991201)37:4<641::AID-PROT14>3.0.CO;2-W