Chlorine in PDB 1way: Active Site Thrombin Inhibitors

All present enzymatic activity of Active Site Thrombin Inhibitors:
3.4.21.5;

The structure of Active Site Thrombin Inhibitors, PDB code: 1way was solved by M.J.Hartshorn, C.W.Murray, A.Cleasby, M.Frederickson, I.J.Tickle, H.Jhoti, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.78 / 2.02
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	70.503, 71.512, 72.205, 90.00, 100.46, 90.00
R / Rfree (%)	15.8 / 23.1

The binding sites of Chlorine atom in the Active Site Thrombin Inhibitors (pdb code 1way). 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 Active Site Thrombin Inhibitors, PDB code: 1way:

Chlorine binding site 1 out of 1 in the Active Site Thrombin Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Active Site Thrombin Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1248 b:21.2 occ:1.00 CL1 B:L021248 0.0 21.2 1.0 C26 B:L021248 1.7 20.6 1.0 C24 B:L021248 2.7 14.8 1.0 C28 B:L021248 2.8 21.0 1.0 O B:PHE227 3.4 10.1 1.0 CA B:GLY226 3.5 12.4 1.0 N B:PHE227 3.5 12.0 1.0 O B:TRP215 3.6 11.9 1.0 CG1 B:VAL213 3.6 10.0 1.0 CZ B:TYR228 3.8 7.0 1.0 C B:GLY226 3.8 10.0 1.0 OH B:TYR228 3.9 10.8 1.0 CE1 B:TYR228 4.0 11.9 1.0 C22 B:L021248 4.0 16.3 1.0 C20 B:L021248 4.1 19.0 1.0 CB B:ALA190 4.1 15.2 1.0 C B:TRP215 4.1 13.2 1.0 CE2 B:TYR228 4.2 11.3 1.0 C B:PHE227 4.2 10.8 1.0 N B:TRP215 4.3 10.9 1.0 N B:SER214 4.3 8.0 1.0 OD1 B:ASP189 4.4 12.6 1.0 CA B:PHE227 4.5 8.5 1.0 C21 B:L021248 4.5 20.4 1.0 O B:HOH2321 4.5 14.2 1.0 CD1 B:TYR228 4.6 12.5 1.0 CA B:VAL213 4.6 9.0 1.0 CB B:VAL213 4.7 7.0 1.0 CA B:TRP215 4.7 10.8 1.0 CD2 B:TYR228 4.7 5.2 1.0 C B:VAL213 4.8 7.2 1.0 O B:GLY226 4.8 9.9 1.0 N B:GLY226 4.8 11.8 1.0 N B:GLY216 4.8 12.2 1.0 CG B:TYR228 4.9 9.7 1.0

M.J.Hartshorn, C.W.Murray, A.Cleasby, M.Frederickson, I.J.Tickle, H.Jhoti. Fragment-Based Lead Discovery Using X-Ray Crystallography J.Med.Chem. V. 48 403 2005.
ISSN: ISSN 0022-2623
PubMed: 15658854
DOI: 10.1021/JM0495778