Fluorine in PDB 4btu: Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 57.

All present enzymatic activity of Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 57.:
3.4.21.6;

The structure of Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 57., PDB code: 4btu 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)	46.51 / 2.37
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	55.760, 55.760, 173.140, 90.00, 90.00, 120.00
R / Rfree (%)	16.932 / 24.761

The structure of Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 57. also contains other interesting chemical elements:

Chlorine	(Cl)	8 atoms
Calcium	(Ca)	2 atoms

The binding sites of Fluorine atom in the Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 57. (pdb code 4btu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 57., PDB code: 4btu:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 57.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 57. within 5.0Å range: probe atom residue distance (Å) B Occ B:F1246 b:38.2 occ:0.50 F13 B:6XS1246 0.0 38.2 0.5 C11 B:6XS1246 1.3 38.3 0.5 CL4 B:6XS1246 2.1 44.2 0.5 C12 B:6XS1246 2.4 38.4 0.5 C10 B:6XS1246 2.4 38.5 0.5 C2 B:6XS1246 2.6 44.1 0.5 C1 B:6XS1246 3.1 44.2 0.5 C25 B:6XS1246 3.1 42.0 0.5 C25 B:6XS1246 3.1 37.5 0.5 C21 B:6XS1246 3.1 37.6 0.5 C21 B:6XS1246 3.1 42.1 0.5 O B:HOH2068 3.3 42.9 1.0 N22 B:6XS1246 3.4 37.6 0.5 N22 B:6XS1246 3.4 42.1 0.5 C23 B:6XS1246 3.4 37.5 0.5 C23 B:6XS1246 3.4 42.1 0.5 OH B:TYR99 3.4 41.4 1.0 C8 B:6XS1246 3.6 44.0 0.5 C7 B:6XS1246 3.6 38.6 0.5 C9 B:6XS1246 3.6 38.5 0.5 N3 B:6XS1246 3.8 44.2 0.5 O37 B:6XS1246 3.9 43.5 0.5 C8 B:6XS1246 4.1 38.5 0.5 C7 B:6XS1246 4.1 44.2 0.5 C20 B:6XS1246 4.2 37.6 0.5 C20 B:6XS1246 4.3 42.1 0.5 N19 B:6XS1246 4.3 37.5 0.5 N19 B:6XS1246 4.4 42.1 0.5 O35 B:6XS1246 4.5 39.4 0.5 C24 B:6XS1246 4.5 37.5 0.5 CZ B:TYR99 4.5 41.4 1.0 C24 B:6XS1246 4.5 42.1 0.5 C6 B:6XS1246 4.6 44.2 0.5 C9 B:6XS1246 4.6 43.8 0.5 N3 B:6XS1246 4.8 38.8 0.5 S15 B:6XS1246 4.9 43.6 0.5 C18 B:6XS1246 4.9 37.6 0.5 CE1 B:TYR99 5.0 41.0 1.0 OH B:TYR60 5.0 43.3 0.5 C4 B:6XS1246 5.0 44.2 0.5 C18 B:6XS1246 5.0 42.3 0.5

Fluorine binding site 2 out of 4 in the Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 57.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 57. within 5.0Å range: probe atom residue distance (Å) B Occ B:F1246 b:44.3 occ:0.50 F13 B:6XS1246 0.0 44.3 0.5 C11 B:6XS1246 1.3 44.2 0.5 CL4 B:6XS1246 1.9 38.3 0.5 C10 B:6XS1246 2.4 44.0 0.5 C12 B:6XS1246 2.4 44.3 0.5 C2 B:6XS1246 2.7 38.8 0.5 CE2 B:PHE174 3.2 34.5 1.0 CE3 B:TRP215 3.2 32.7 1.0 CZ3 B:TRP215 3.3 32.8 1.0 CD2 B:PHE174 3.3 33.9 1.0 CG B:GLU217 3.4 33.2 1.0 C8 B:6XS1246 3.5 38.5 0.5 C9 B:6XS1246 3.6 43.8 0.5 C7 B:6XS1246 3.6 44.2 0.5 C1 B:6XS1246 3.7 38.8 0.5 N3 B:6XS1246 3.7 38.8 0.5 CA B:GLU217 3.9 33.2 1.0 N B:GLU217 3.9 32.8 1.0 C7 B:6XS1246 4.1 38.6 0.5 C B:GLY216 4.1 32.8 1.0 C8 B:6XS1246 4.1 44.0 0.5 O B:GLY216 4.2 33.1 1.0 O36 B:6XS1246 4.2 38.6 0.5 CB B:GLU217 4.2 32.9 1.0 CZ B:PHE174 4.2 34.4 1.0 C6 B:6XS1246 4.3 38.9 0.5 CD2 B:TRP215 4.3 32.3 1.0 CG B:PHE174 4.4 34.0 1.0 O35 B:6XS1246 4.4 43.9 0.5 CH2 B:TRP215 4.4 33.1 1.0 CD B:GLU217 4.5 33.2 1.0 C9 B:6XS1246 4.6 38.5 0.5 C4 B:6XS1246 4.8 39.0 0.5 N3 B:6XS1246 4.8 44.2 0.5 S15 B:6XS1246 4.8 38.5 0.5 CA B:GLY216 4.9 32.0 1.0 N B:GLY216 5.0 31.2 1.0

Fluorine binding site 3 out of 4 in the Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 57.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 57. within 5.0Å range: probe atom residue distance (Å) B Occ F:F1246 b:40.8 occ:0.50 F13 F:6XS1246 0.0 40.8 0.5 C11 F:6XS1246 1.3 40.7 0.5 C1 F:6XS1246 2.0 46.6 0.5 C2 F:6XS1246 2.0 46.5 0.5 CL4 F:6XS1246 2.4 46.9 0.5 C12 F:6XS1246 2.4 40.6 0.5 C10 F:6XS1246 2.4 40.7 0.5 N3 F:6XS1246 3.2 46.4 0.5 C6 F:6XS1246 3.5 46.9 0.5 C7 F:6XS1246 3.6 40.6 0.5 C9 F:6XS1246 3.6 40.5 0.5 C21 F:6XS1246 3.7 39.0 0.5 C8 F:6XS1246 3.7 46.1 0.5 C21 F:6XS1246 3.7 41.8 0.5 C7 F:6XS1246 3.9 46.3 0.5 C25 F:6XS1246 4.1 41.9 0.5 C8 F:6XS1246 4.1 40.6 0.5 C4 F:6XS1246 4.2 46.8 0.5 C25 F:6XS1246 4.2 39.1 0.5 O35 F:6XS1246 4.3 41.6 0.5 N22 F:6XS1246 4.3 41.9 0.5 C5 F:6XS1246 4.4 47.0 0.5 N22 F:6XS1246 4.4 39.1 0.5 C23 F:6XS1246 4.4 41.8 0.5 OH F:TYR99 4.5 28.3 1.0 O37 F:6XS1246 4.6 44.8 0.5 C23 F:6XS1246 4.6 38.9 0.5 C20 F:6XS1246 4.7 38.9 0.5 N3 F:6XS1246 4.8 40.8 0.5 C20 F:6XS1246 4.8 41.8 0.5 C9 F:6XS1246 4.9 45.4 0.5

Fluorine binding site 4 out of 4 in the Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 57.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 57. within 5.0Å range: probe atom residue distance (Å) B Occ F:F1246 b:46.7 occ:0.50 F13 F:6XS1246 0.0 46.7 0.5 C11 F:6XS1246 1.3 46.2 0.5 C2 F:6XS1246 2.0 40.7 0.5 CL4 F:6XS1246 2.2 40.1 0.5 C10 F:6XS1246 2.4 45.8 0.5 C12 F:6XS1246 2.4 46.3 0.5 C1 F:6XS1246 2.8 40.6 0.5 CE3 F:TRP215 3.2 30.3 1.0 CE2 F:PHE174 3.3 45.6 1.0 N3 F:6XS1246 3.3 40.8 0.5 CZ3 F:TRP215 3.4 30.4 1.0 CD2 F:PHE174 3.4 45.0 1.0 C8 F:6XS1246 3.6 40.6 0.5 C9 F:6XS1246 3.6 45.4 0.5 C7 F:6XS1246 3.6 46.3 0.5 C6 F:6XS1246 3.9 40.9 0.5 CZ F:PHE174 4.0 45.6 1.0 C7 F:6XS1246 4.0 40.6 0.5 CG F:PHE174 4.1 45.0 1.0 C8 F:6XS1246 4.1 46.1 0.5 CD2 F:TRP215 4.1 30.3 1.0 C4 F:6XS1246 4.4 41.2 0.5 O F:GLY216 4.4 31.4 1.0 O35 F:6XS1246 4.4 46.9 0.5 CH2 F:TRP215 4.4 30.6 1.0 C5 F:6XS1246 4.5 41.0 0.5 CG F:GLU217 4.5 31.9 1.0 CE1 F:PHE174 4.6 45.5 1.0 CD1 F:PHE174 4.6 45.1 1.0 C F:GLY216 4.6 31.2 1.0 N3 F:6XS1246 4.8 46.4 0.5 O36 F:6XS1246 4.8 40.3 0.5 N F:GLU217 4.8 31.8 1.0 C9 F:6XS1246 4.9 40.5 0.5 CB F:PHE174 4.9 44.5 1.0 CG F:TRP215 4.9 30.0 1.0 CA F:GLU217 4.9 32.3 1.0 CE2 F:TRP215 5.0 30.3 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