Chlorine in PDB 4btt: Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 31.

All present enzymatic activity of Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 31.:
3.4.21.6;

The structure of Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 31., PDB code: 4btt was solved by J.Meneyrol, M.Follmann, G.Lassalle, V.Wehner, G.Barre, T.Rousseaux, J.M.Altenburger, F.Petit, Z.Bocskei, C.Stehlin-Gaon, H.Schreuder, N.Alet, J.-P.Herault, L.Millet, F.Dol, C.Hasbrand, P.Schaeffer, F.Sadoun, S.Klieber, C.Briot, F.Bono, J.-M.Herbert, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.68 / 2.59
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	56.210, 56.210, 175.440, 90.00, 90.00, 120.00
R / Rfree (%)	19.93 / 23.61

The structure of Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 31. also contains other interesting chemical elements:

Calcium

(Ca)

2 atoms

The binding sites of Chlorine atom in the Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 31. (pdb code 4btt). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 31., PDB code: 4btt:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 31.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 31. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1246 b:41.0 occ:0.95 CL B:VYR1246 0.0 41.0 0.9 C36 B:VYR1246 1.7 41.2 0.9 C35 B:VYR1246 2.7 41.0 0.9 S37 B:VYR1246 3.0 41.3 0.9 CZ B:TYR228 3.4 38.4 1.0 OH B:TYR228 3.5 39.0 1.0 CA B:GLY226 3.5 27.2 1.0 CB B:ALA190 3.7 31.8 1.0 CE1 B:TYR228 3.8 32.3 1.0 N B:ILE227 3.8 27.1 1.0 CE2 B:TYR228 3.8 31.2 1.0 C34 B:VYR1246 3.9 40.9 0.9 C B:GLY226 3.9 30.7 1.0 OD1 B:ASP189 4.0 45.5 1.0 O B:TRP215 4.0 29.7 1.0 O B:ILE227 4.0 30.2 1.0 C33 B:VYR1246 4.2 40.8 0.9 O B:HOH2069 4.3 28.5 1.0 CG1 B:VAL213 4.3 29.1 1.0 CD1 B:TYR228 4.5 31.6 1.0 CD2 B:TYR228 4.5 30.4 1.0 C B:ILE227 4.6 30.8 1.0 O B:ALA190 4.6 33.3 1.0 CA B:ALA190 4.6 31.1 1.0 N B:ALA190 4.7 31.8 1.0 O B:GLY226 4.8 30.1 1.0 CG B:TYR228 4.8 29.7 1.0 CG B:ASP189 4.8 44.9 1.0 C B:ALA190 4.9 33.8 1.0 CA B:ILE227 4.9 26.9 1.0 N B:GLY226 4.9 27.6 1.0 C B:TRP215 4.9 30.0 1.0 OD2 B:ASP189 5.0 50.2 1.0

Chlorine binding site 2 out of 2 in the Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 31.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 31. within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl1246 b:39.6 occ:1.00 CL F:VYR1246 0.0 39.6 1.0 C36 F:VYR1246 1.7 40.4 1.0 C35 F:VYR1246 2.7 40.4 1.0 S37 F:VYR1246 3.0 41.5 1.0 CZ F:TYR228 3.4 36.8 1.0 OH F:TYR228 3.4 37.7 1.0 CA F:GLY226 3.5 31.4 1.0 CB F:ALA190 3.7 36.3 1.0 CE1 F:TYR228 3.7 30.3 1.0 CE2 F:TYR228 3.8 29.5 1.0 C F:GLY226 3.9 33.5 1.0 C34 F:VYR1246 3.9 40.7 1.0 N F:ILE227 3.9 28.9 1.0 O F:ILE227 4.0 30.2 1.0 O F:TRP215 4.0 32.3 1.0 O F:HOH2064 4.2 31.4 1.0 C33 F:VYR1246 4.2 41.3 1.0 CG1 F:VAL213 4.3 27.8 1.0 CD1 F:TYR228 4.4 29.8 1.0 OD1 F:ASP189 4.4 50.8 1.0 CD2 F:TYR228 4.5 28.7 1.0 C F:ILE227 4.6 30.8 1.0 O F:GLY226 4.6 33.0 1.0 CA F:ALA190 4.6 35.7 1.0 N F:ALA190 4.7 36.5 1.0 CG F:TYR228 4.7 27.9 1.0 OD2 F:ASP189 4.8 55.7 1.0 O F:ALA190 4.8 37.8 1.0 N F:GLY226 4.8 32.2 1.0 C F:ALA190 4.9 38.4 1.0 CA F:ILE227 4.9 28.2 1.0 CG F:ASP189 4.9 50.1 1.0 C F:TRP215 5.0 32.8 1.0

J.Meneyrol, M.Follmann, G.Lassalle, V.Wehner, G.Barre, T.Rousseaux, J.Altenburger, F.Petit, Z.Bocskei, H.Schreuder, N.Alet, J.Herault, L.Millet, F.Dol, P.Florian, P.Schaeffer, F.Sadoun, S.Klieber, C.Briot, F.Bono, J.Herbert. 5-Chlorothiophene-2-Carboxylic Acid [(S)-2-[2-Methyl-3-(2- Oxopyrrolidin-1-Yl)Benzenesulfonylamino]-3-(4- Methylpiperazin-1-Yl)-3-Oxopropyl]Amide (SAR107375), A Selective and Potent Orally Active Dual Thrombin and Factor Xa Inhibitor. J.Med.Chem. V. 56 9441 2013.
ISSN: ISSN 0022-2623
PubMed: 24175584
DOI: 10.1021/JM4005835