Fluorine in PDB 7v14: Factor Xia in Complex with Compound 2H

All present enzymatic activity of Factor Xia in Complex with Compound 2H:
3.4.21.27;

The structure of Factor Xia in Complex with Compound 2H, PDB code: 7v14 was solved by P.L.Shaffer, P.Cedervall, C.M.Milligan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.44 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.72, 60.1, 66.88, 90, 90, 90
R / Rfree (%)	16.1 / 19.3

The structure of Factor Xia in Complex with Compound 2H also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Factor Xia in Complex with Compound 2H (pdb code 7v14). 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 Factor Xia in Complex with Compound 2H, PDB code: 7v14:

Fluorine binding site 1 out of 1 in the Factor Xia in Complex with Compound 2H


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Factor Xia in Complex with Compound 2H within 5.0Å range: probe atom residue distance (Å) B Occ A:F702 b:22.7 occ:1.00 F25 A:ORU702 0.0 22.7 1.0 C24 A:ORU702 1.3 21.9 1.0 C23 A:ORU702 2.4 23.1 1.0 C26 A:ORU702 2.4 24.3 1.0 C4 A:ORU702 2.7 21.9 1.0 CL27 A:ORU702 3.0 23.9 1.0 C3 A:ORU702 3.0 23.7 1.0 C A:SER594 3.2 22.8 1.0 CG2 A:THR593 3.2 20.8 1.0 N A:TRP595 3.3 20.3 1.0 O A:SER594 3.4 20.8 1.0 N A:SER594 3.5 16.8 1.0 C30 A:ORU702 3.6 24.2 1.0 C5 A:ORU702 3.6 25.2 1.0 C28 A:ORU702 3.7 25.1 1.0 CA A:TRP595 3.7 21.0 1.0 CA A:SER594 3.8 20.0 1.0 C A:THR593 3.9 20.2 1.0 N2 A:ORU702 4.1 24.9 1.0 CB A:SER575 4.1 24.3 1.0 C29 A:ORU702 4.1 18.8 1.0 C A:TRP595 4.2 20.9 1.0 CA A:SER575 4.3 20.3 1.0 O A:THR593 4.3 19.6 1.0 CB A:THR593 4.4 19.2 1.0 O A:TRP595 4.5 21.3 1.0 CB A:ALA570 4.5 24.7 1.0 CA A:THR593 4.6 18.1 1.0 C6 A:ORU702 4.6 26.6 1.0 N A:SER575 4.6 20.1 1.0 C7 A:ORU702 4.7 20.7 1.0 N31 A:ORU702 4.8 28.2 1.0 O1 A:ORU702 4.8 29.7 1.0 N A:GLY596 5.0 21.6 1.0 O A:VAL607 5.0 20.2 1.0

G.Xu, Z.Liu, X.Wang, T.Lu, R.L.Desjarlais, T.Thieu, J.Zhang, Z.H.Devine, F.Du, Q.Li, C.M.Milligan, P.Shaffer, P.E.Cedervall, J.C.Spurlino, C.F.Stratton, B.Pietrak, L.M.Szewczuk, V.Wong, R.A.Steele, W.Bruinzeel, M.Chintala, J.Silva, M.D.Gaul, M.J.Macielag, R.Nargund. Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor Xia Inhibitors Through Exploiting Nonclassical Interactions. J.Med.Chem. V. 65 10419 2022.
ISSN: ISSN 0022-2623
PubMed: 35862732
DOI: 10.1021/ACS.JMEDCHEM.2C00442