Chlorine in PDB 8asf: Crystal Structure of Thrombin in Complex with Macrocycle T1

All present enzymatic activity of Crystal Structure of Thrombin in Complex with Macrocycle T1:
3.4.21.5;

The structure of Crystal Structure of Thrombin in Complex with Macrocycle T1, PDB code: 8asf was solved by M.Chinellato, A.Angelini, A.Nielsen, C.Heinis, L.Cendron, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.06 / 2.58
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	44.458, 70.226, 72.636, 62.75, 76.56, 75.83
R / Rfree (%)	19.5 / 24

The binding sites of Chlorine atom in the Crystal Structure of Thrombin in Complex with Macrocycle T1 (pdb code 8asf). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Thrombin in Complex with Macrocycle T1, PDB code: 8asf:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Thrombin in Complex with Macrocycle T1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Thrombin in Complex with Macrocycle T1 within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl301 b:39.2 occ:1.00 CL41 H:NWF301 0.0 39.2 1.0 C37 H:NWF301 1.8 39.4 1.0 C38 H:NWF301 2.8 38.2 1.0 S36 H:NWF301 3.0 46.6 1.0 O H:PHE227 3.5 28.2 1.0 N H:PHE227 3.6 29.5 1.0 CZ H:TYR228 3.7 33.1 1.0 CA H:GLY226 3.8 33.4 1.0 O H:TRP215 3.8 36.8 1.0 OH H:TYR228 3.8 38.3 1.0 CE1 H:TYR228 4.0 30.8 1.0 C H:GLY226 4.0 33.5 1.0 CB H:ALA190 4.0 33.1 1.0 CE2 H:TYR228 4.0 31.9 1.0 C H:TRP215 4.1 35.6 1.0 CG1 H:VAL213 4.1 35.8 1.0 N H:TRP215 4.2 35.5 1.0 C39 H:NWF301 4.2 36.4 1.0 C H:PHE227 4.2 28.5 1.0 N H:SER214 4.2 32.2 1.0 C35 H:NWF301 4.2 38.5 1.0 CB H:VAL213 4.3 33.7 1.0 CA H:VAL213 4.4 31.3 1.0 OD1 H:ASP189 4.5 37.1 1.0 CA H:PHE227 4.5 29.6 1.0 CD1 H:TYR228 4.6 30.1 1.0 CD2 H:TYR228 4.6 30.4 1.0 CA H:TRP215 4.6 35.5 1.0 N H:GLY216 4.7 34.6 1.0 C H:VAL213 4.7 31.7 1.0 CG H:TYR228 4.9 30.1 1.0 C H:SER214 4.9 33.7 1.0 N H:ALA190 5.0 32.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Thrombin in Complex with Macrocycle T1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Thrombin in Complex with Macrocycle T1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:42.3 occ:1.00 CL41 B:NWF301 0.0 42.3 1.0 C37 B:NWF301 1.8 42.5 1.0 C38 B:NWF301 2.8 44.5 1.0 S36 B:NWF301 3.0 45.1 1.0 CG1 B:VAL213 3.3 28.6 1.0 O B:PHE227 3.4 34.2 1.0 N B:PHE227 3.6 34.1 1.0 CZ B:TYR228 3.6 29.9 1.0 OH B:TYR228 3.8 29.6 1.0 O B:TRP215 3.8 37.3 1.0 CE1 B:TYR228 3.9 28.6 1.0 CA B:GLY226 3.9 34.4 1.0 N B:SER214 3.9 29.6 1.0 CB B:ALA190 4.0 33.7 1.0 CE2 B:TYR228 4.0 30.9 1.0 N B:TRP215 4.0 34.6 1.0 C B:GLY226 4.1 37.2 1.0 C B:PHE227 4.1 30.4 1.0 C39 B:NWF301 4.2 44.4 1.0 C35 B:NWF301 4.2 44.4 1.0 C B:TRP215 4.2 34.5 1.0 CA B:VAL213 4.3 28.6 1.0 CB B:VAL213 4.3 28.4 1.0 CD1 B:TYR228 4.4 28.0 1.0 CA B:PHE227 4.5 31.6 1.0 C B:VAL213 4.5 28.6 1.0 CD2 B:TYR228 4.5 31.0 1.0 CA B:TRP215 4.6 33.7 1.0 OD1 B:ASP189 4.7 34.6 1.0 C B:SER214 4.7 35.0 1.0 CG B:TYR228 4.7 31.1 1.0 CG2 B:VAL213 4.8 28.4 1.0 CA B:SER214 4.9 30.8 1.0 N B:GLY216 4.9 33.7 1.0

A.Nielsen, M.Chinellato, L.Cendron, A.Angelini, C.Heinis. Crystal Structure of Thrombin in Complex with Optimized Macrocycles T1 and T3 To Be Published.