Fluorine in PDB 8a3q: Human Plasma Kallekrein in Complex with 14W

All present enzymatic activity of Human Plasma Kallekrein in Complex with 14W:
3.4.21.34;

The structure of Human Plasma Kallekrein in Complex with 14W, PDB code: 8a3q was solved by P.A.Mcewan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.88 / 1.80
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	63.438, 79.018, 49.875, 90, 90, 90
R / Rfree (%)	23.5 / 27.3

The binding sites of Fluorine atom in the Human Plasma Kallekrein in Complex with 14W (pdb code 8a3q). 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 Human Plasma Kallekrein in Complex with 14W, PDB code: 8a3q:

Fluorine binding site 1 out of 1 in the Human Plasma Kallekrein in Complex with 14W


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Plasma Kallekrein in Complex with 14W within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:51.1 occ:1.00 F19 A:UNL301 0.0 51.1 1.0 C18 A:UNL301 1.4 50.6 1.0 C17 A:UNL301 2.4 50.8 1.0 C13 A:UNL301 2.4 49.7 1.0 O20 A:UNL301 2.7 50.9 1.0 C12 A:UNL301 2.8 48.3 1.0 O A:SER214 3.0 35.1 1.0 OG A:SER195 3.1 35.1 1.0 CG2 A:THR213 3.2 30.1 1.0 C A:SER214 3.2 35.6 1.0 N11 A:UNL301 3.5 47.3 1.0 N14 A:UNL301 3.6 50.1 1.0 C16 A:UNL301 3.6 50.5 1.0 N A:TRP215 3.6 38.5 1.0 N A:SER214 3.8 30.3 1.0 C21 A:UNL301 3.8 50.7 1.0 CA A:SER214 3.9 31.9 1.0 CA A:SER195 4.0 28.3 1.0 CA A:TRP215 4.0 41.5 1.0 C A:THR213 4.0 29.6 1.0 C15 A:UNL301 4.0 50.4 1.0 CB A:SER195 4.1 30.4 1.0 O A:CYS191 4.1 46.4 1.0 N A:SER195 4.1 29.5 1.0 O A:THR213 4.3 29.5 1.0 CB A:THR213 4.4 30.8 1.0 C A:TRP215 4.6 43.9 1.0 CA A:THR213 4.7 29.0 1.0 C A:CYS191 4.7 46.9 1.0 C9 A:UNL301 4.8 46.6 1.0 C A:ASP194 4.8 31.5 1.0 CB A:ALA190 4.9 54.4 1.0

R.L.Davie, H.J.Edwards, D.M.Evans, S.T.Hodgson, M.J.Stocks, A.J.Smith, L.J.Rushbrooke, S.J.Pethen, M.B.Roe, D.E.Clark, P.A.Mcewan, S.L.Hampton. Sebetralstat (KVD900): A Potent and Selective Small Molecule Plasma Kallikrein Inhibitor Featuring A Novel P1 Group As A Potential Oral on-Demand Treatment For Hereditary Angioedema. J.Med.Chem. V. 65 13629 2022.
ISSN: ISSN 0022-2623
PubMed: 36251573
DOI: 10.1021/ACS.JMEDCHEM.2C00921