Fluorine in PDB 1sl3: Crystal Structue of Thrombin in Complex with A Potent P1 Heterocycle- Aryl Based Inhibitor

All present enzymatic activity of Crystal Structue of Thrombin in Complex with A Potent P1 Heterocycle- Aryl Based Inhibitor:
3.4.21.5;

The structure of Crystal Structue of Thrombin in Complex with A Potent P1 Heterocycle- Aryl Based Inhibitor, PDB code: 1sl3 was solved by M.B.Young, J.C.Barrow, K.L.Glass, G.F.Lundell, C.L.Newton, J.M.Pellicore, K.E.Rittle, H.G.Selnick, K.J.Stauffer, J.P.Vacca, P.D.Williams, D.Bohn, F.C.Clayton, J.J.Cook, J.A.Krueger, L.C.Kuo, S.D.Lewis, B.J.Lucas, D.R.Mcmasters, C.Miller-Stein, B.L.Pietrak, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.81
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	70.000, 71.500, 72.500, 90.00, 100.60, 90.00
R / Rfree (%)	21 / 24

The structure of Crystal Structue of Thrombin in Complex with A Potent P1 Heterocycle- Aryl Based Inhibitor also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Crystal Structue of Thrombin in Complex with A Potent P1 Heterocycle- Aryl Based Inhibitor (pdb code 1sl3). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structue of Thrombin in Complex with A Potent P1 Heterocycle- Aryl Based Inhibitor, PDB code: 1sl3:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structue of Thrombin in Complex with A Potent P1 Heterocycle- Aryl Based Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structue of Thrombin in Complex with A Potent P1 Heterocycle- Aryl Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:21.3 occ:1.00 F1 A:1701001 0.0 21.3 1.0 C11 A:1701001 1.3 20.6 1.0 F2 A:1701001 2.2 20.8 1.0 C1 A:1701001 2.3 18.9 1.0 C2 A:1701001 2.4 20.8 1.0 O1 A:1701001 2.7 22.8 1.0 N1 A:1701001 2.9 20.2 1.0 CD1 A:ILE174 3.5 18.7 1.0 N18 A:1701001 3.6 17.1 1.0 C8 A:1701001 3.6 19.6 1.0 CG1 A:ILE174 3.8 16.6 1.0 CG A:GLU217 3.9 22.4 1.0 O A:HOH1274 4.1 38.0 1.0 O A:HOH1196 4.1 38.9 1.0 C4 A:1701001 4.2 20.0 1.0 OE1 A:GLU217 4.2 23.7 1.0 CD A:GLU217 4.4 24.4 1.0 C21 A:1701001 4.5 17.3 1.0 N3 A:1701001 4.7 19.6 1.0 O A:HOH1103 4.7 30.8 1.0 C6 A:1701001 4.7 20.0 1.0

Fluorine binding site 2 out of 2 in the Crystal Structue of Thrombin in Complex with A Potent P1 Heterocycle- Aryl Based Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structue of Thrombin in Complex with A Potent P1 Heterocycle- Aryl Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:20.8 occ:1.00 F2 A:1701001 0.0 20.8 1.0 C11 A:1701001 1.3 20.6 1.0 F1 A:1701001 2.2 21.3 1.0 C1 A:1701001 2.3 18.9 1.0 C2 A:1701001 2.4 20.8 1.0 N18 A:1701001 2.8 17.1 1.0 C8 A:1701001 2.8 19.6 1.0 CG A:GLU217 3.1 22.4 1.0 CE3 A:TRP215 3.2 17.8 1.0 CZ3 A:TRP215 3.5 18.6 1.0 N1 A:1701001 3.7 20.2 1.0 O A:GLY216 3.8 13.7 1.0 C21 A:1701001 3.8 17.3 1.0 CG1 A:ILE174 3.9 16.6 1.0 CD A:GLU217 4.0 24.4 1.0 C A:GLY216 4.0 14.4 1.0 O1 A:1701001 4.1 22.8 1.0 N A:GLU217 4.1 15.1 1.0 CB A:GLU217 4.2 18.7 1.0 CA A:GLU217 4.2 16.2 1.0 C6 A:1701001 4.2 20.0 1.0 CD1 A:ILE174 4.3 18.7 1.0 CD2 A:TRP215 4.3 16.8 1.0 OE1 A:GLU217 4.5 23.7 1.0 N3 A:1701001 4.6 19.6 1.0 OE2 A:GLU217 4.6 22.6 1.0 O A:HOH1196 4.6 38.9 1.0 CH2 A:TRP215 4.7 17.5 1.0 N A:GLY216 4.7 13.6 1.0 CA A:GLY216 4.7 13.8 1.0 O A:HOH1115 4.7 22.0 1.0 C22 A:1701001 4.8 17.3 1.0 O28 A:1701001 4.8 16.0 1.0 C4 A:1701001 4.9 20.0 1.0

M.B.Young, J.C.Barrow, K.L.Glass, G.F.Lundell, C.L.Newton, J.M.Pellicore, K.E.Rittle, H.G.Selnick, K.J.Stauffer, J.P.Vacca, P.D.Williams, D.Bohn, F.C.Clayton, J.J.Cook, J.A.Krueger, L.C.Kuo, S.D.Lewis, B.J.Lucas, D.R.Mcmasters, C.Miller-Stein, B.L.Pietrak. Discovery and Evaluation of Potent P1 Aryl Heterocycle-Based Thrombin Inhibitors J.Med.Chem. V. 47 2995 2004.
ISSN: ISSN 0022-2623
PubMed: 15163182
DOI: 10.1021/JM030303E