Fluorine in PDB 1mue: Thrombin-Hirugen-L405,426

All present enzymatic activity of Thrombin-Hirugen-L405,426:
3.4.21.5;

The structure of Thrombin-Hirugen-L405,426, PDB code: 1mue was solved by C.S.Burgey, K.A.Robinson, T.A.Lyle, P.G.Nantermet, H.G.Selnick, R.C.Isaacs, S.D.Lewis, B.J.Lucas, J.A.Krueger, R.Singh, C.Miller-Stein, R.B.White, B.Wong, E.A.Lyle, M.T.Stranieri, J.J.Cook, D.R.Mcmasters, J.M.Pellicore, S.Pal, A.A.Wallace, F.C.Clayton, D.Bohn, D.C.Welsh, J.J.Lynch, Y.Yan, Z.Chen, L.Kuo, S.J.Gardell, J.A.Shafer, J.P.Vacca, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 2.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	71.010, 72.110, 72.840, 90.00, 100.66, 90.00
R / Rfree (%)	20.1 / n/a

The structure of Thrombin-Hirugen-L405,426 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Thrombin-Hirugen-L405,426 (pdb code 1mue). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Thrombin-Hirugen-L405,426, PDB code: 1mue:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Thrombin-Hirugen-L405,426


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Thrombin-Hirugen-L405,426 within 5.0Å range: probe atom residue distance (Å) B Occ B:F248 b:68.9 occ:1.00 F13 B:CDD248 0.0 68.9 1.0 C11 B:CDD248 1.3 60.6 1.0 F14 B:CDD248 2.2 67.8 1.0 C3 B:CDD248 2.3 56.8 1.0 C12 B:CDD248 2.3 57.8 1.0 O1 B:CDD248 2.7 57.5 1.0 N2 B:CDD248 2.8 55.5 1.0 C4 B:CDD248 3.4 51.1 1.0 N15 B:CDD248 3.6 51.6 1.0 CD1 B:ILE174 3.8 23.6 1.0 C1 B:CDD248 4.0 52.4 1.0 OE1 B:GLU217 4.1 39.9 1.0 CG B:GLU217 4.1 30.7 1.0 CG1 B:ILE174 4.2 22.9 1.0 O B:HOH822 4.3 66.0 1.0 N23 B:CDD248 4.3 49.7 1.0 C18 B:CDD248 4.4 50.4 1.0 C5 B:CDD248 4.5 52.2 1.0 CD B:GLU217 4.5 34.9 1.0 C6 B:CDD248 4.8 50.4 1.0

Fluorine binding site 2 out of 3 in the Thrombin-Hirugen-L405,426


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Thrombin-Hirugen-L405,426 within 5.0Å range: probe atom residue distance (Å) B Occ B:F248 b:67.8 occ:1.00 F14 B:CDD248 0.0 67.8 1.0 C11 B:CDD248 1.4 60.6 1.0 F13 B:CDD248 2.2 68.9 1.0 C12 B:CDD248 2.3 57.8 1.0 C3 B:CDD248 2.3 56.8 1.0 C4 B:CDD248 2.6 51.1 1.0 N15 B:CDD248 2.7 51.6 1.0 CE3 B:TRP215 3.1 20.3 1.0 CG B:GLU217 3.1 30.7 1.0 CZ3 B:TRP215 3.4 22.3 1.0 O B:GLY216 3.5 19.5 1.0 N2 B:CDD248 3.6 55.5 1.0 C18 B:CDD248 3.6 50.4 1.0 CD B:GLU217 3.9 34.9 1.0 C5 B:CDD248 4.0 52.2 1.0 OE1 B:GLU217 4.0 39.9 1.0 C B:GLY216 4.0 17.9 1.0 N23 B:CDD248 4.1 49.7 1.0 O1 B:CDD248 4.1 57.5 1.0 CD2 B:TRP215 4.2 21.6 1.0 CG1 B:ILE174 4.3 22.9 1.0 CB B:GLU217 4.4 25.6 1.0 N B:GLU217 4.4 20.3 1.0 CA B:GLU217 4.5 24.1 1.0 CH2 B:TRP215 4.6 24.2 1.0 CD1 B:ILE174 4.6 23.6 1.0 C1 B:CDD248 4.6 52.4 1.0 C19 B:CDD248 4.7 49.4 1.0 N B:GLY216 4.7 16.2 1.0 OE2 B:GLU217 4.8 37.2 1.0 CA B:GLY216 4.8 17.4 1.0 O42 B:CDD248 4.8 46.5 1.0 C6 B:CDD248 4.8 50.4 1.0 CG B:TRP215 4.9 18.9 1.0 CB B:TRP215 5.0 15.6 1.0

Fluorine binding site 3 out of 3 in the Thrombin-Hirugen-L405,426


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Thrombin-Hirugen-L405,426 within 5.0Å range: probe atom residue distance (Å) B Occ B:F248 b:68.5 occ:1.00 F1 B:CDD248 0.0 68.5 1.0 C37 B:CDD248 1.3 55.4 1.0 C30 B:CDD248 2.3 53.1 1.0 C2 B:CDD248 2.4 51.3 1.0 C29 B:CDD248 2.7 50.6 1.0 C33 B:CDD248 3.6 49.5 1.0 C35 B:CDD248 3.7 48.4 1.0 N28 B:CDD248 3.7 52.1 1.0 N B:GLU192 3.8 27.6 1.0 C B:CYS191 3.8 26.5 1.0 O44 B:CDD248 3.9 56.0 1.0 CA B:CYS191 3.9 25.2 1.0 SG B:CYS220 4.1 24.1 1.0 O B:GLY219 4.1 28.3 1.0 C34 B:CDD248 4.1 49.5 1.0 C25 B:CDD248 4.2 52.5 1.0 O42 B:CDD248 4.2 46.5 1.0 O B:CYS191 4.3 25.1 1.0 CA B:GLU192 4.5 28.0 1.0 N B:CYS191 4.7 22.3 1.0 N B:GLY216 4.8 16.2 1.0 O B:GLY216 4.8 19.5 1.0 O B:ALA190 4.9 20.4 1.0 C B:GLY219 5.0 28.2 1.0

C.S.Burgey, K.A.Robinson, T.A.Lyle, P.G.Nantermet, H.G.Selnick, R.C.Isaacs, S.D.Lewis, B.J.Lucas, J.A.Krueger, R.Singh, C.Miller-Stein, R.B.White, B.Wong, E.A.Lyle, M.T.Stranieri, J.J.Cook, D.R.Mcmasters, J.M.Pellicore, S.Pal, A.A.Wallace, F.C.Clayton, D.Bohn, D.C.Welsh, J.J.Lynch, Y.Yan, Z.Chen, L.Kuo, S.J.Gardell, J.A.Shafer, J.P.Vacca. Pharmacokinetic Optimization of 3-Amino-6-Chloropyrazinone Acetamide Thrombin Inhibitors. Implementation of P3 Pyridine N-Oxides to Deliver An Orally Bioavailable Series Containing P1 N-Benzylamides. Bioorg.Med.Chem.Lett. V. 13 1353 2003.
ISSN: ISSN 0960-894X
PubMed: 12657281
DOI: 10.1016/S0960-894X(03)00099-4