Fluorine 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:

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

The binding sites of Fluorine 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 Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 58., PDB code: 4bti:
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 58.


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 58. within 5.0Å range: probe atom residue distance (Å) B Occ B:F1246 b:34.8 occ:1.00 F16 B:7R91246 0.0 34.8 1.0 C14 B:7R91246 1.3 33.2 1.0 F15 B:7R91246 2.2 34.0 1.0 O13 B:7R91246 2.2 32.2 1.0 CE1 B:PHE174 3.1 33.4 1.0 CD1 B:PHE174 3.2 32.9 1.0 N3 B:7R91246 3.2 32.8 1.0 C8 B:7R91246 3.3 31.4 1.0 C2 B:7R91246 3.3 32.7 1.0 CZ B:PHE174 3.5 34.2 1.0 CZ3 B:TRP215 3.6 28.9 1.0 CE3 B:TRP215 3.6 28.0 1.0 C4 B:7R91246 3.6 34.1 1.0 C7 B:7R91246 3.7 31.4 1.0 CG B:PHE174 3.8 33.5 1.0 C6 B:7R91246 4.0 33.5 1.0 CG B:GLU217 4.0 28.7 1.0 CE2 B:PHE174 4.1 34.5 1.0 C5 B:7R91246 4.1 33.8 1.0 CD2 B:PHE174 4.2 34.3 1.0 C1 B:7R91246 4.2 32.7 1.0 O40 B:7R91246 4.2 35.4 1.0 O38 B:7R91246 4.4 29.2 1.0 C9 B:7R91246 4.5 29.8 1.0 O B:GLY216 4.5 26.2 1.0 CH2 B:TRP215 4.6 28.9 1.0 CD2 B:TRP215 4.6 27.6 1.0 CA B:GLU217 4.7 28.0 1.0 C B:GLY216 4.7 26.3 1.0 CB B:PHE174 4.7 33.3 1.0 N B:GLU217 4.8 27.1 1.0 CB B:GLU217 5.0 28.4 1.0

Fluorine binding site 2 out of 4 in the Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 58.


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 58. within 5.0Å range: probe atom residue distance (Å) B Occ B:F1246 b:34.0 occ:1.00 F15 B:7R91246 0.0 34.0 1.0 C14 B:7R91246 1.3 33.2 1.0 F16 B:7R91246 2.2 34.8 1.0 O13 B:7R91246 2.2 32.2 1.0 O38 B:7R91246 2.5 29.2 1.0 O B:HOH2228 3.2 23.8 1.0 C8 B:7R91246 3.2 31.4 1.0 CG B:GLU217 3.4 28.7 1.0 CA B:GLU217 3.4 28.0 1.0 S17 B:7R91246 3.6 29.4 1.0 O B:GLY216 3.7 26.2 1.0 CE1 B:PHE174 3.7 33.4 1.0 C9 B:7R91246 3.8 29.8 1.0 CB B:GLU217 3.9 28.4 1.0 N B:GLU217 4.1 27.1 1.0 C B:GLY216 4.2 26.3 1.0 CZ B:PHE174 4.2 34.2 1.0 N18 B:7R91246 4.3 27.8 1.0 C7 B:7R91246 4.3 31.4 1.0 CD1 B:PHE174 4.4 32.9 1.0 N B:GLY219 4.4 28.3 1.0 C B:GLU217 4.4 28.2 1.0 N3 B:7R91246 4.5 32.8 1.0 CD B:GLU217 4.7 29.3 1.0 O39 B:7R91246 4.9 28.0 1.0 C2 B:7R91246 4.9 32.7 1.0 CE3 B:TRP215 5.0 28.0 1.0

Fluorine binding site 3 out of 4 in the Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 58.


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 58. within 5.0Å range: probe atom residue distance (Å) B Occ F:F1246 b:34.6 occ:1.00 F16 F:7R91246 0.0 34.6 1.0 C14 F:7R91246 1.3 33.8 1.0 F15 F:7R91246 2.1 36.3 1.0 O13 F:7R91246 2.2 32.8 1.0 CG F:GLU217 3.1 31.1 1.0 CE1 F:PHE174 3.3 37.5 1.0 C8 F:7R91246 3.5 31.8 1.0 CD1 F:PHE174 3.6 36.6 1.0 CA F:GLU217 3.6 30.4 1.0 CZ3 F:TRP215 3.6 29.6 1.0 O F:GLY216 3.6 28.6 1.0 CE3 F:TRP215 3.6 28.7 1.0 N F:GLU217 3.8 29.1 1.0 O38 F:7R91246 3.8 31.8 1.0 C F:GLY216 3.8 28.4 1.0 CB F:GLU217 3.9 31.1 1.0 N3 F:7R91246 4.0 32.1 1.0 CZ F:PHE174 4.0 38.0 1.0 C7 F:7R91246 4.2 32.0 1.0 C2 F:7R91246 4.3 31.9 1.0 C4 F:7R91246 4.3 31.8 1.0 CD F:GLU217 4.4 31.9 1.0 CG F:PHE174 4.4 36.8 1.0 C9 F:7R91246 4.4 31.8 1.0 S17 F:7R91246 4.6 31.7 1.0 O40 F:7R91246 4.6 32.5 1.0 CH2 F:TRP215 4.8 29.7 1.0 CE2 F:PHE174 4.8 38.1 1.0 CA F:GLY216 4.8 27.4 1.0 CD2 F:TRP215 4.8 28.2 1.0 C5 F:7R91246 4.9 32.2 1.0 N18 F:7R91246 4.9 30.4 1.0 C6 F:7R91246 4.9 32.5 1.0 C F:GLU217 4.9 31.1 1.0 OE2 F:GLU217 4.9 31.5 1.0 CD2 F:PHE174 5.0 37.5 1.0

Fluorine binding site 4 out of 4 in the Factor Xa in Complex with the Dual Thrombin-Fxa Inhibitor 58.


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 58. within 5.0Å range: probe atom residue distance (Å) B Occ F:F1246 b:36.3 occ:1.00 F15 F:7R91246 0.0 36.3 1.0 C14 F:7R91246 1.3 33.8 1.0 F16 F:7R91246 2.1 34.6 1.0 O13 F:7R91246 2.3 32.8 1.0 O38 F:7R91246 2.5 31.8 1.0 C8 F:7R91246 2.9 31.8 1.0 C9 F:7R91246 3.4 31.8 1.0 S17 F:7R91246 3.5 31.7 1.0 CE1 F:PHE174 3.8 37.5 1.0 C7 F:7R91246 3.8 32.0 1.0 CZ F:PHE174 4.0 38.0 1.0 CG F:GLU217 4.1 31.1 1.0 CA F:GLU217 4.2 30.4 1.0 O40 F:7R91246 4.2 32.5 1.0 N3 F:7R91246 4.2 32.1 1.0 O F:GLY216 4.3 28.6 1.0 C4 F:7R91246 4.4 31.8 1.0 N18 F:7R91246 4.5 30.4 1.0 O F:HOH2205 4.6 32.9 1.0 C10 F:7R91246 4.6 32.4 1.0 CB F:GLU217 4.6 31.1 1.0 O39 F:7R91246 4.6 32.1 1.0 CD1 F:PHE174 4.7 36.6 1.0 O F:HOH2204 4.8 34.2 1.0 N F:GLY219 4.9 31.5 1.0 N F:GLU217 4.9 29.1 1.0 C12 F:7R91246 4.9 32.0 1.0 C F:GLY216 4.9 28.4 1.0 CE2 F:PHE174 5.0 38.1 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