Chlorine in PDB 4bti: Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 58.

All present enzymatic activity of Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 58.:
3.4.21.6;

The structure of Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 58., PDB code: 4bti 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)	36.99 / 2.29
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	55.650, 55.650, 173.160, 90.00, 90.00, 120.00
R / Rfree (%)	16.6 / 22.434

The structure of Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 58. also contains other interesting chemical elements:

Fluorine	(F)	4 atoms
Calcium	(Ca)	2 atoms

The binding sites of Chlorine atom in the Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 58. (pdb code 4bti). 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 58., PDB code: 4bti:
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 58.


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 58. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1246 b:23.2 occ:1.00 CL B:7R91246 0.0 23.2 1.0 C34 B:7R91246 1.7 22.8 1.0 C35 B:7R91246 2.8 22.9 1.0 S33 B:7R91246 3.0 23.7 1.0 CZ B:TYR228 3.5 25.0 1.0 CA B:GLY226 3.5 26.0 1.0 N B:ILE227 3.6 25.9 1.0 CE1 B:TYR228 3.6 25.0 1.0 OH B:TYR228 3.6 25.5 1.0 CB B:ALA190 3.7 27.4 1.0 O B:ILE227 3.8 24.3 1.0 CG1 B:VAL213 3.9 21.6 1.0 O B:TRP215 3.9 25.2 1.0 C B:GLY226 3.9 25.9 1.0 C36 B:7R91246 3.9 22.7 1.0 CE2 B:TYR228 4.0 24.7 1.0 C32 B:7R91246 4.1 22.7 1.0 CD1 B:TYR228 4.2 25.3 1.0 C B:ILE227 4.3 25.3 1.0 OD1 B:ASP189 4.4 29.0 1.0 O B:HOH2207 4.5 22.9 1.0 CD2 B:TYR228 4.5 24.8 1.0 CA B:ILE227 4.6 25.7 1.0 C B:TRP215 4.6 25.3 1.0 CG B:TYR228 4.7 24.9 1.0 CA B:VAL213 4.7 21.6 1.0 N B:SER214 4.7 23.1 1.0 CA B:ALA190 4.7 28.1 1.0 CB B:VAL213 4.8 21.4 1.0 N B:TRP215 4.8 24.9 1.0 O B:GLY226 4.9 26.1 1.0 C B:ALA190 4.9 28.3 1.0 N B:GLY226 4.9 26.5 1.0 N B:ALA190 5.0 28.7 1.0 O B:ALA190 5.0 28.8 1.0

Chlorine binding site 2 out of 2 in the Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 58.


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 58. within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl1246 b:28.1 occ:1.00 CL F:7R91246 0.0 28.1 1.0 C34 F:7R91246 1.7 25.7 1.0 C35 F:7R91246 2.7 25.4 1.0 S33 F:7R91246 3.0 26.2 1.0 CZ F:TYR228 3.4 27.4 1.0 N F:ILE227 3.4 28.0 1.0 CA F:GLY226 3.5 30.1 1.0 CE1 F:TYR228 3.5 27.9 1.0 O F:ILE227 3.6 26.3 1.0 OH F:TYR228 3.6 27.7 1.0 C F:GLY226 3.7 29.2 1.0 O F:TRP215 3.8 26.4 1.0 CB F:ALA190 3.9 32.3 1.0 CE2 F:TYR228 3.9 26.9 1.0 C36 F:7R91246 3.9 25.1 1.0 CG1 F:VAL213 4.0 25.0 1.0 CD1 F:TYR228 4.0 27.6 1.0 C F:ILE227 4.1 27.0 1.0 C32 F:7R91246 4.1 25.1 1.0 O F:HOH2161 4.3 16.3 1.0 CA F:ILE227 4.4 27.5 1.0 CD2 F:TYR228 4.4 26.7 1.0 OD1 F:ASP189 4.5 32.3 1.0 CG F:TYR228 4.5 27.0 1.0 C F:TRP215 4.6 26.7 1.0 N F:SER214 4.7 24.4 1.0 O F:GLY226 4.7 29.3 1.0 N F:TRP215 4.7 25.6 1.0 CA F:VAL213 4.7 24.2 1.0 CB F:VAL213 4.8 24.5 1.0 N F:GLY226 4.8 31.5 1.0 CA F:ALA190 4.9 33.2 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