Chlorine in PDB 3sos: Benzothiazinone Inhibitor in Complex with Fxia

All present enzymatic activity of Benzothiazinone Inhibitor in Complex with Fxia:
3.4.21.27;

The structure of Benzothiazinone Inhibitor in Complex with Fxia, PDB code: 3sos was solved by X.Fradera, B.Kazemier, A.Oubrie, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.46 / 2.58
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.114, 59.548, 66.755, 90.00, 90.00, 90.00
R / Rfree (%)	19.9 / 27.8

The binding sites of Chlorine atom in the Benzothiazinone Inhibitor in Complex with Fxia (pdb code 3sos). 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 Benzothiazinone Inhibitor in Complex with Fxia, PDB code: 3sos:

Chlorine binding site 1 out of 1 in the Benzothiazinone Inhibitor in Complex with Fxia


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Benzothiazinone Inhibitor in Complex with Fxia within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl703 b:37.0 occ:1.00 CL7 A:O61703 0.0 37.0 1.0 C3 A:O61703 1.7 36.8 1.0 C4 A:O61703 2.7 34.0 1.0 C2 A:O61703 2.7 35.6 1.0 CZ A:TYR608 3.5 23.6 1.0 CA A:GLY606 3.5 26.8 1.0 N A:VAL607 3.6 23.6 1.0 CE1 A:TYR608 3.6 24.4 1.0 OH A:TYR608 3.6 22.6 1.0 CG2 A:THR593 3.7 23.0 1.0 O A:TRP595 3.7 30.4 1.0 CB A:ALA570 3.7 32.1 1.0 O A:VAL607 3.8 27.5 1.0 C A:GLY606 3.9 24.8 1.0 CE2 A:TYR608 4.0 23.6 1.0 C5 A:O61703 4.0 35.2 1.0 C1 A:O61703 4.0 33.4 1.0 OD1 A:ASP569 4.2 41.8 1.0 O A:HOH875 4.2 26.8 1.0 CD1 A:TYR608 4.2 24.4 1.0 C A:TRP595 4.3 28.6 1.0 N A:TRP595 4.3 25.5 1.0 N A:SER594 4.3 23.4 1.0 C A:VAL607 4.4 25.4 1.0 CD2 A:TYR608 4.5 23.3 1.0 C6 A:O61703 4.6 35.6 1.0 CA A:VAL607 4.7 24.4 1.0 CG A:TYR608 4.7 24.3 1.0 CA A:THR593 4.7 24.2 1.0 N A:ALA570 4.8 35.2 1.0 CB A:THR593 4.8 23.9 1.0 CA A:ALA570 4.8 32.9 1.0 CA A:TRP595 4.8 27.8 1.0 N A:GLY606 4.9 28.2 1.0 O A:GLY606 4.9 23.5 1.0 C A:THR593 4.9 25.7 1.0 C A:SER594 4.9 24.1 1.0 N A:GLY596 5.0 28.5 1.0

X.Fradera, B.Kazemier, E.Carswell, A.Cooke, A.Oubrie, W.Hamilton, M.Dempster, S.Krapp, S.Nagel, A.Jestel. High-Resolution Crystal Structures of Factor Xia Coagulation Factor in Complex with Nonbasic High-Affinity Synthetic Inhibitors. Acta Crystallogr.,Sect.F V. 68 404 2012.
ISSN: ESSN 1744-3091
PubMed: 22505407
DOI: 10.1107/S1744309112009037