Fluorine in PDB 3ldx: Discovery and Clinical Evaluation of Rwj-671818, A Thrombin Inhibitor with An Oxyguanidine P1 Motif

All present enzymatic activity of Discovery and Clinical Evaluation of Rwj-671818, A Thrombin Inhibitor with An Oxyguanidine P1 Motif:
3.4.21.5;

The structure of Discovery and Clinical Evaluation of Rwj-671818, A Thrombin Inhibitor with An Oxyguanidine P1 Motif, PDB code: 3ldx was solved by J.C.Spurlino, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	22.92 / 2.25
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	71.099, 72.008, 73.412, 90.00, 101.06, 90.00
R / Rfree (%)	17.5 / 22.4

The binding sites of Fluorine atom in the Discovery and Clinical Evaluation of Rwj-671818, A Thrombin Inhibitor with An Oxyguanidine P1 Motif (pdb code 3ldx). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Discovery and Clinical Evaluation of Rwj-671818, A Thrombin Inhibitor with An Oxyguanidine P1 Motif, PDB code: 3ldx:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Discovery and Clinical Evaluation of Rwj-671818, A Thrombin Inhibitor with An Oxyguanidine P1 Motif


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Discovery and Clinical Evaluation of Rwj-671818, A Thrombin Inhibitor with An Oxyguanidine P1 Motif within 5.0Å range: probe atom residue distance (Å) B Occ H:F1 b:25.5 occ:1.00 F09 H:NLI1 0.0 25.5 1.0 C08 H:NLI1 1.3 23.9 1.0 F10 H:NLI1 2.1 26.7 1.0 C11 H:NLI1 2.3 16.9 1.0 C07 H:NLI1 2.4 18.1 1.0 C16 H:NLI1 2.7 18.3 1.0 N06 H:NLI1 2.9 22.9 1.0 CG H:GLU217 3.3 23.6 1.0 O H:GLY216 3.4 22.1 1.0 C12 H:NLI1 3.6 23.1 1.0 CE3 H:TRP215 3.7 14.7 1.0 C H:GLY216 3.9 19.3 1.0 CZ3 H:TRP215 3.9 19.4 1.0 C05 H:NLI1 4.0 20.7 1.0 C15 H:NLI1 4.1 19.4 1.0 N H:GLU217 4.2 21.2 1.0 CA H:GLU217 4.2 22.6 1.0 CD H:GLU217 4.3 27.7 1.0 CB H:GLU217 4.3 19.3 1.0 CG1 H:ILE174 4.4 23.9 1.0 N04 H:NLI1 4.5 19.6 1.0 C13 H:NLI1 4.8 23.7 1.0 CD2 H:TRP215 4.8 15.3 1.0 CD1 H:ILE174 4.8 21.8 1.0 CA H:GLY216 4.8 16.7 1.0 C17 H:NLI1 4.9 16.9 1.0 N H:GLY216 4.9 17.3 1.0 OE1 H:GLU217 4.9 29.1 1.0 O18 H:NLI1 4.9 18.0 1.0 C14 H:NLI1 5.0 18.6 1.0 OE2 H:GLU217 5.0 26.6 1.0

Fluorine binding site 2 out of 2 in the Discovery and Clinical Evaluation of Rwj-671818, A Thrombin Inhibitor with An Oxyguanidine P1 Motif


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Discovery and Clinical Evaluation of Rwj-671818, A Thrombin Inhibitor with An Oxyguanidine P1 Motif within 5.0Å range: probe atom residue distance (Å) B Occ H:F1 b:26.7 occ:1.00 F10 H:NLI1 0.0 26.7 1.0 C08 H:NLI1 1.3 23.9 1.0 F09 H:NLI1 2.1 25.5 1.0 C11 H:NLI1 2.4 16.9 1.0 C07 H:NLI1 2.4 18.1 1.0 C12 H:NLI1 2.9 23.1 1.0 C16 H:NLI1 3.5 18.3 1.0 N06 H:NLI1 3.7 22.9 1.0 C13 H:NLI1 4.3 23.7 1.0 CG H:GLU217 4.3 23.6 1.0 CD1 H:ILE174 4.4 21.8 1.0 CG1 H:ILE174 4.6 23.9 1.0 C05 H:NLI1 4.6 20.7 1.0 N04 H:NLI1 4.7 19.6 1.0 C15 H:NLI1 4.7 19.4 1.0

J.C.Spurlino, J.C.Spurlino. N/A N/A.