Fluorine in PDB 6zv8: Crystal Structure of Thrombin in Complex with COMPOUND51

All present enzymatic activity of Crystal Structure of Thrombin in Complex with COMPOUND51:
3.4.21.5;

The structure of Crystal Structure of Thrombin in Complex with COMPOUND51, PDB code: 6zv8 was solved by M.Schafer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	70.22 / 1.70
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	69.166, 70.342, 71.372, 90.00, 100.28, 90.00
R / Rfree (%)	20.3 / 24.7

The structure of Crystal Structure of Thrombin in Complex with COMPOUND51 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Thrombin in Complex with COMPOUND51 (pdb code 6zv8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Thrombin in Complex with COMPOUND51, PDB code: 6zv8:

Fluorine binding site 1 out of 1 in the Crystal Structure of Thrombin in Complex with COMPOUND51


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Thrombin in Complex with COMPOUND51 within 5.0Å range: probe atom residue distance (Å) B Occ H:F1001 b:15.6 occ:1.00 F24 H:QQT1001 0.0 15.6 1.0 C23 H:QQT1001 1.4 14.9 1.0 C13 H:QQT1001 2.6 13.3 1.0 O H:HOH1138 2.8 28.5 1.0 N12 H:QQT1001 2.9 15.1 1.0 O H:CYS191 2.9 13.7 1.0 N H:GLY193 3.0 11.8 1.0 CA H:GLU192 3.1 17.1 1.0 OG H:SER195 3.1 19.1 1.0 N H:SER195 3.1 9.5 1.0 C H:CYS191 3.1 14.4 1.0 N H:ASP194 3.2 10.3 1.0 N H:GLU192 3.3 14.0 1.0 C H:GLU192 3.4 14.9 1.0 C14 H:QQT1001 3.8 12.7 1.0 CB H:SER195 3.9 14.0 1.0 C H:ASP194 3.9 9.8 1.0 CA H:ASP194 3.9 10.0 1.0 CA H:SER195 4.0 10.9 1.0 C10 H:QQT1001 4.0 14.4 1.0 CA H:GLY193 4.0 12.2 1.0 C H:GLY193 4.0 10.4 1.0 CA H:CYS191 4.1 12.9 1.0 CB H:ASP194 4.1 9.8 1.0 O H:HOH1207 4.1 20.1 1.0 O H:HOH1261 4.4 20.2 1.0 C15 H:QQT1001 4.4 11.9 1.0 N H:CYS191 4.4 11.4 1.0 CB H:GLU192 4.4 18.9 1.0 O H:GLU192 4.5 15.7 1.0 C19 H:QQT1001 4.6 13.4 1.0 O9 H:QQT1001 4.7 16.0 1.0 N11 H:QQT1001 4.9 14.8 1.0 CG H:GLU192 4.9 25.1 1.0 O H:ASP194 5.0 8.6 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