Fluorine in PDB 2zdv: Exploring Thrombin S1 Pocket

All present enzymatic activity of Exploring Thrombin S1 Pocket:
3.4.21.5;

The structure of Exploring Thrombin S1 Pocket, PDB code: 2zdv was solved by B.Baum, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.72
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	70.500, 71.400, 72.800, 90.00, 100.60, 90.00
R / Rfree (%)	18.9 / 24.3

The structure of Exploring Thrombin S1 Pocket also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Fluorine atom in the Exploring Thrombin S1 Pocket (pdb code 2zdv). 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 Exploring Thrombin S1 Pocket, PDB code: 2zdv:

Fluorine binding site 1 out of 1 in the Exploring Thrombin S1 Pocket


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Exploring Thrombin S1 Pocket within 5.0Å range: probe atom residue distance (Å) B Occ H:F501 b:23.1 occ:1.00 F7 H:37U501 0.0 23.1 1.0 C19 H:37U501 1.3 25.9 1.0 C20 H:37U501 2.4 23.5 1.0 C18 H:37U501 2.4 25.0 1.0 O H:TRP215 3.0 12.9 1.0 C H:TRP215 3.5 10.5 1.0 CG1 H:VAL213 3.6 10.8 1.0 O H:PHE227 3.6 9.0 1.0 C21 H:37U501 3.6 22.9 1.0 C2 H:37U501 3.7 17.4 1.0 N H:TRP215 3.7 8.8 1.0 N H:PHE227 3.9 6.6 1.0 CA H:GLY226 3.9 10.7 1.0 CB H:ALA190 4.0 18.2 1.0 CA H:TRP215 4.1 9.3 1.0 N H:SER214 4.1 8.0 1.0 C1 H:37U501 4.1 21.9 1.0 N H:GLY216 4.2 11.2 1.0 C H:SER214 4.3 9.1 1.0 C H:GLY226 4.3 9.3 1.0 C H:PHE227 4.5 6.8 1.0 CA H:GLY216 4.6 13.4 1.0 OD1 H:ASP189 4.6 18.4 1.0 C H:VAL213 4.7 5.8 1.0 CB H:VAL213 4.7 12.0 1.0 CA H:VAL213 4.8 4.2 1.0 CZ H:TYR228 4.8 6.5 1.0 CA H:SER214 4.8 8.4 1.0 CA H:PHE227 4.8 5.2 1.0 OH H:TYR228 4.8 12.0 1.0 C3 H:37U501 4.9 10.7 1.0 CE2 H:TYR228 5.0 6.6 1.0 O H:SER214 5.0 10.8 1.0

B.Baum, D.Hangauer, A.Heine, G.Klebe. Exploring Thrombin S1 Pocket To Be Published.