Chlorine in PDB 7v15: Factor Xia in Complex with Compound 2I

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

The structure of Factor Xia in Complex with Compound 2I, PDB code: 7v15 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)	44.58 / 1.68
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.64, 59.78, 67.12, 90, 90, 90
R / Rfree (%)	16.7 / 19

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

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the Factor Xia in Complex with Compound 2I (pdb code 7v15). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Factor Xia in Complex with Compound 2I, PDB code: 7v15:

Chlorine binding site 1 out of 1 in the Factor Xia in Complex with Compound 2I


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Factor Xia in Complex with Compound 2I within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl702 b:27.9 occ:1.00 CL28 A:OSX702 0.0 27.9 1.0 C27 A:OSX702 1.7 26.9 1.0 C25 A:OSX702 2.7 26.7 1.0 C29 A:OSX702 2.7 28.8 1.0 F26 A:OSX702 2.9 27.9 1.0 O A:TRP595 3.4 25.0 1.0 O A:VAL607 3.6 23.3 1.0 CG2 A:THR593 3.7 22.1 1.0 N A:VAL607 3.7 23.3 1.0 CA A:GLY606 3.8 26.1 1.0 CB A:ALA570 3.9 27.2 1.0 N A:TRP595 3.9 23.4 1.0 CZ A:TYR608 3.9 25.0 1.0 C A:TRP595 4.0 24.4 1.0 N A:SER594 4.0 21.5 1.0 C30 A:OSX702 4.0 26.3 1.0 C24 A:OSX702 4.0 25.9 1.0 OH A:TYR608 4.0 28.3 1.0 C A:GLY606 4.1 24.9 1.0 CE1 A:TYR608 4.1 25.0 1.0 CE2 A:TYR608 4.3 22.9 1.0 C A:VAL607 4.4 23.8 1.0 CA A:TRP595 4.4 23.8 1.0 C31 A:OSX702 4.5 31.7 1.0 C A:SER594 4.5 25.9 1.0 OD2 A:ASP569 4.6 62.0 1.0 CA A:THR593 4.7 21.1 1.0 CD1 A:TYR608 4.7 23.5 1.0 CA A:VAL607 4.7 24.7 1.0 C A:THR593 4.7 22.5 1.0 CB A:THR593 4.8 21.6 1.0 CD2 A:TYR608 4.8 22.2 1.0 N A:GLY596 4.8 24.1 1.0 CA A:SER594 4.8 24.0 1.0 CA A:ALA570 5.0 29.0 1.0 CG A:TYR608 5.0 22.8 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