Fluorine in PDB 1tnh: Prediction of Novel Serine Protease Inhibitors

All present enzymatic activity of Prediction of Novel Serine Protease Inhibitors:
3.4.21.4;

The structure of Prediction of Novel Serine Protease Inhibitors, PDB code: 1tnh was solved by I.Kurinov, R.W.Harrison, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	7.00 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.960, 58.438, 67.562, 90.00, 90.00, 90.00
R / Rfree (%)	16.8 / n/a

The structure of Prediction of Novel Serine Protease Inhibitors also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Fluorine atom in the Prediction of Novel Serine Protease Inhibitors (pdb code 1tnh). 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 Prediction of Novel Serine Protease Inhibitors, PDB code: 1tnh:

Fluorine binding site 1 out of 1 in the Prediction of Novel Serine Protease Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Prediction of Novel Serine Protease Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F900 b:24.9 occ:1.00 F A:FBA900 0.0 24.9 1.0 C4 A:FBA900 1.4 23.2 1.0 C5 A:FBA900 2.4 22.2 1.0 C3 A:FBA900 2.4 21.9 1.0 HG A:SER195 2.6 10.0 1.0 O A:HOH294 3.2 37.0 1.0 OG A:SER195 3.2 16.0 1.0 CA A:GLN192 3.5 19.3 1.0 H1 A:HOH409 3.5 10.0 1.0 H2 A:HOH294 3.5 10.0 1.0 C6 A:FBA900 3.6 20.9 1.0 C2 A:FBA900 3.7 20.9 1.0 N A:GLN192 3.8 18.6 1.0 O A:HOH409 3.8 18.8 1.0 H A:GLY193 3.9 10.0 1.0 CB A:GLN192 4.0 23.4 1.0 H1 A:HOH294 4.0 10.0 1.0 O A:CYS191 4.0 17.0 1.0 C A:CYS191 4.0 17.1 1.0 HE2 A:HIS57 4.1 10.0 1.0 C1 A:FBA900 4.1 19.9 1.0 H A:SER195 4.2 10.0 1.0 H A:GLN192 4.3 10.0 1.0 H2 A:HOH409 4.5 10.0 1.0 CB A:SER195 4.5 12.7 1.0 N A:GLY193 4.6 15.4 1.0 C A:GLN192 4.6 17.2 1.0 HE22 A:GLN192 4.7 10.0 1.0 O A:SER214 4.7 15.1 1.0 N A:SER195 4.9 12.0 1.0 NE2 A:HIS57 4.9 16.2 1.0 H A:ASP194 5.0 10.0 1.0

I.V.Kurinov, R.W.Harrison. Prediction of New Serine Proteinase Inhibitors. Nat.Struct.Biol. V. 1 735 1994.
ISSN: ISSN 1072-8368
PubMed: 7634078
DOI: 10.1038/NSB1094-735