Chlorine in PDB 2c90: Thrombin Inhibitors

All present enzymatic activity of Thrombin Inhibitors:
3.4.21.5;

The structure of Thrombin Inhibitors, PDB code: 2c90 was solved by N.Howard, C.Abell, W.Blakemore, R.Carr, G.Chessari, M.Congreve, S.Howard, H.Jhoti, C.W.Murray, L.C.A.Seavers, R.L.M.Van Montfort, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.10 / 2.25
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	70.299, 71.538, 72.354, 90.00, 100.41, 90.00
R / Rfree (%)	22 / 30.6

The structure of Thrombin Inhibitors also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Thrombin Inhibitors (pdb code 2c90). 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 Thrombin Inhibitors, PDB code: 2c90:

Chlorine binding site 1 out of 1 in the Thrombin Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Thrombin Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1250 b:38.6 occ:1.00 CL1 B:C1M1250 0.0 38.6 1.0 C2 B:C1M1250 1.7 33.4 1.0 C3 B:C1M1250 2.7 34.8 1.0 C7 B:C1M1250 2.7 33.0 1.0 H3 B:C1M1250 2.9 34.8 1.0 H7 B:C1M1250 2.9 33.2 1.0 CG1 B:VAL213 3.4 26.2 1.0 CA B:GLY226 3.5 24.1 1.0 O B:PHE227 3.6 29.4 1.0 O B:TRP215 3.6 31.7 1.0 N B:PHE227 3.6 26.9 1.0 C B:GLY226 3.8 24.9 1.0 CZ B:TYR228 3.8 22.4 1.0 OH B:TYR228 3.9 33.5 1.0 CB B:ALA190 4.0 27.9 1.0 C4 B:C1M1250 4.0 36.1 1.0 C6 B:C1M1250 4.0 33.3 1.0 CE1 B:TYR228 4.1 23.6 1.0 C B:TRP215 4.1 29.9 1.0 CE2 B:TYR228 4.2 24.2 1.0 N B:TRP215 4.2 27.9 1.0 OD1 B:ASP189 4.3 30.2 1.0 N B:SER214 4.3 26.2 1.0 C B:PHE227 4.3 27.3 1.0 C5 B:C1M1250 4.5 33.5 1.0 CB B:VAL213 4.6 22.9 1.0 CA B:VAL213 4.6 24.5 1.0 CA B:TRP215 4.6 28.8 1.0 CA B:PHE227 4.6 26.8 1.0 CD1 B:TYR228 4.6 25.3 1.0 O B:GLY226 4.7 24.2 1.0 O B:HOH2214 4.7 29.5 1.0 N B:GLY226 4.8 23.5 1.0 CD2 B:TYR228 4.8 27.2 1.0 C B:VAL213 4.8 26.0 1.0 N B:GLY216 4.8 32.9 1.0 H4 B:C1M1250 4.9 35.0 1.0 H6 B:C1M1250 4.9 33.3 1.0 N B:ALA190 4.9 29.5 1.0 CG B:TYR228 5.0 27.8 1.0

N.Howard, C.Abell, W.Blakemore, G.Chessari, M.Congreve, S.Howard, H.Jhoti, C.W.Murray, L.C.A.Seavers, R.L.M.Van Montfort. Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors J.Med.Chem. V. 49 1346 2006.
ISSN: ISSN 0022-2623
PubMed: 16480269
DOI: 10.1021/JM050850V