Fluorine in PDB 2bxu: Design and Discovery of Novel, Potent Thrombin Inhibitors with A Solubilizing Cationic P1-P2-Linker

All present enzymatic activity of Design and Discovery of Novel, Potent Thrombin Inhibitors with A Solubilizing Cationic P1-P2-Linker:
3.4.21.5;

The structure of Design and Discovery of Novel, Potent Thrombin Inhibitors with A Solubilizing Cationic P1-P2-Linker, PDB code: 2bxu was solved by S.Bulat, S.Bosio, E.Grabowski, M.A.Papadopoulos, S.Cerezo-Galvez, C.Rosenbaum, V.G.Matassa, I.Ott, G.Metz, J.Schamberger, R.Sekul, A.Feurer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.80
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	70.505, 71.917, 72.522, 90.00, 100.35, 90.00
R / Rfree (%)	n/a / n/a

The structure of Design and Discovery of Novel, Potent Thrombin Inhibitors with A Solubilizing Cationic P1-P2-Linker also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Design and Discovery of Novel, Potent Thrombin Inhibitors with A Solubilizing Cationic P1-P2-Linker (pdb code 2bxu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Design and Discovery of Novel, Potent Thrombin Inhibitors with A Solubilizing Cationic P1-P2-Linker, PDB code: 2bxu:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Design and Discovery of Novel, Potent Thrombin Inhibitors with A Solubilizing Cationic P1-P2-Linker


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Design and Discovery of Novel, Potent Thrombin Inhibitors with A Solubilizing Cationic P1-P2-Linker within 5.0Å range: probe atom residue distance (Å) B Occ H:F1246 b:23.8 occ:1.00 F13 H:C1D1246 0.0 23.8 1.0 C11 H:C1D1246 1.4 21.0 1.0 F14 H:C1D1246 2.2 21.1 1.0 C12 H:C1D1246 2.3 21.6 1.0 C3 H:C1D1246 2.4 20.9 1.0 N2 H:C1D1246 3.0 20.9 1.0 C4 H:C1D1246 3.4 20.8 1.0 O H:HOH2060 3.6 36.2 1.0 N15 H:C1D1246 3.7 22.4 1.0 CG1 H:ILE174 3.8 18.3 1.0 CD1 H:ILE174 3.8 16.1 1.0 OE2 H:GLU217 4.1 30.3 1.0 CG H:GLU217 4.1 28.3 1.0 C1 H:C1D1246 4.3 20.5 1.0 CD H:GLU217 4.5 29.9 1.0 C5 H:C1D1246 4.6 21.1 1.0 C18 H:C1D1246 4.7 22.0 1.0 N23 H:C1D1246 4.8 21.6 1.0 C6 H:C1D1246 5.0 20.9 1.0

Fluorine binding site 2 out of 2 in the Design and Discovery of Novel, Potent Thrombin Inhibitors with A Solubilizing Cationic P1-P2-Linker


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Design and Discovery of Novel, Potent Thrombin Inhibitors with A Solubilizing Cationic P1-P2-Linker within 5.0Å range: probe atom residue distance (Å) B Occ H:F1246 b:21.1 occ:1.00 F14 H:C1D1246 0.0 21.1 1.0 C11 H:C1D1246 1.4 21.0 1.0 F13 H:C1D1246 2.2 23.8 1.0 C12 H:C1D1246 2.3 21.6 1.0 C3 H:C1D1246 2.4 20.9 1.0 C4 H:C1D1246 2.7 20.8 1.0 N15 H:C1D1246 2.8 22.4 1.0 CE3 H:TRP215 3.2 15.0 1.0 CG H:GLU217 3.2 28.3 1.0 O H:GLY216 3.5 23.1 1.0 CZ3 H:TRP215 3.5 13.1 1.0 N2 H:C1D1246 3.7 20.9 1.0 C18 H:C1D1246 3.9 22.0 1.0 C H:GLY216 3.9 22.8 1.0 CD H:GLU217 4.0 29.9 1.0 C5 H:C1D1246 4.1 21.1 1.0 CG1 H:ILE174 4.2 18.3 1.0 OE2 H:GLU217 4.2 30.3 1.0 CD2 H:TRP215 4.3 14.4 1.0 N H:GLU217 4.4 23.8 1.0 CB H:GLU217 4.4 25.3 1.0 N H:GLY216 4.5 19.0 1.0 CA H:GLU217 4.6 24.5 1.0 N23 H:C1D1246 4.6 21.6 1.0 CA H:GLY216 4.6 21.5 1.0 CH2 H:TRP215 4.7 13.9 1.0 O42 H:C1D1246 4.8 23.2 1.0 CD1 H:ILE174 4.8 16.1 1.0 C19 H:C1D1246 4.8 22.1 1.0 C1 H:C1D1246 4.8 20.5 1.0 OE1 H:GLU217 4.9 29.2 1.0 CB H:TRP215 4.9 16.3 1.0 CG H:TRP215 4.9 15.7 1.0

S.Bulat, S.Bosio, M.A.Papadopoulos, S.Cerezo-Galvez, E.Grabowski, C.Rosenbaum, V.G.Matassa, I.Ott, G.Metz, J.Schamberger, R.Sekul, A.Feurer. Design and Discovery of Novel, Potent Pyrazinone-Based Thrombin Inhibitors with A Solubilizing P1-P2-Linker Lett.Drug Des.Discovery V. 3 289 2006.
ISSN: ISSN 1570-1808
DOI: 10.2174/157018006777574203