Chlorine in PDB 6zun: Crystal Structure of Thrombin in Complex with COMPOUND20A

All present enzymatic activity of Crystal Structure of Thrombin in Complex with COMPOUND20A:
3.4.21.5;

The structure of Crystal Structure of Thrombin in Complex with COMPOUND20A, PDB code: 6zun was solved by M.Schafer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	70.80 / 1.79
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	69.730, 71.040, 71.790, 90.00, 99.52, 90.00
R / Rfree (%)	22.7 / 26.2

The binding sites of Chlorine atom in the Crystal Structure of Thrombin in Complex with COMPOUND20A (pdb code 6zun). 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 Crystal Structure of Thrombin in Complex with COMPOUND20A, PDB code: 6zun:

Chlorine binding site 1 out of 1 in the Crystal Structure of Thrombin in Complex with COMPOUND20A


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 COMPOUND20A within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl1001 b:47.9 occ:1.00 CL1 H:QQ51001 0.0 47.9 1.0 C23 H:QQ51001 1.8 48.2 1.0 C24 H:QQ51001 2.7 48.7 1.0 C22 H:QQ51001 2.8 48.2 1.0 O H:PHE227 3.2 47.5 1.0 O H:TRP215 3.4 48.3 1.0 N H:TRP215 3.5 47.7 1.0 N H:PHE227 3.6 48.2 1.0 CG1 H:VAL213 3.6 47.4 1.0 C H:TRP215 3.7 48.4 1.0 CA H:GLY226 3.7 48.7 1.0 N H:SER214 3.8 47.2 1.0 C25 H:QQ51001 4.0 49.1 1.0 C H:PHE227 4.0 47.6 1.0 CZ H:TYR228 4.0 47.6 1.0 C H:GLY226 4.0 48.5 1.0 C21 H:QQ51001 4.1 48.6 1.0 C H:SER214 4.1 47.5 1.0 CA H:TRP215 4.1 48.1 1.0 CB H:ALA190 4.2 48.3 1.0 OH H:TYR228 4.3 47.9 1.0 CE2 H:TYR228 4.3 47.3 1.0 N H:GLY216 4.3 48.8 1.0 CE1 H:TYR228 4.4 47.8 1.0 CA H:PHE227 4.4 48.0 1.0 CA H:VAL213 4.5 47.0 1.0 CA H:SER214 4.5 47.3 1.0 C H:VAL213 4.5 47.1 1.0 C26 H:QQ51001 4.5 49.1 1.0 O H:SER214 4.6 47.6 1.0 CB H:VAL213 4.6 47.1 1.0 OD1 H:ASP189 4.7 49.3 1.0 CD1 H:TYR228 4.8 47.6 1.0 CD2 H:TYR228 4.8 47.1 1.0 O H:HOH1171 5.0 30.1 1.0 CG H:TYR228 5.0 47.3 1.0

A.Hillisch, K.M.Gericke, S.Allerheiligen, S.Roehrig, M.Schaefer, A.Tersteegen, S.Schulz, P.Lienau, M.Gnoth, V.Puetter, R.C.Hillig, S.Heitmeier. Design, Synthesis, and Pharmacological Characterization of A Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics. J.Med.Chem. V. 63 12574 2020.
ISSN: ISSN 0022-2623
PubMed: 33108181
DOI: 10.1021/ACS.JMEDCHEM.0C01035