Fluorine in PDB 1mu6: Crystal Structure of Thrombin in Complex with L-378,622

All present enzymatic activity of Crystal Structure of Thrombin in Complex with L-378,622:
3.4.21.5;

The structure of Crystal Structure of Thrombin in Complex with L-378,622, PDB code: 1mu6 was solved by C.S.Burgey, K.A.Robinson, T.A.Lyle, P.E.Sanderson, S.D.Lewis, B.J.Lucas, J.A.Krueger, R.Singh, C.Miller-Stein, R.B.White, B.Wong, E.A.Lyle, P.D.Williams, C.A.Coburn, B.D.Dorsey, J.C.Barrow, M.T.Stranieri, M.A.Holahan, G.R.Sitko, J.J.Cook, D.R.Mcmasters, C.M.Mcdonough, W.M.Sanders, A.A.Wallace, F.C.Clayton, D.Bohn, Y.M.Leonard, T.J.Detwilerjr., J.J.Lynch Jr., Y.Yan, Z.Chen, L.Kuo, S.J.Gardell, J.A.Shafer, J.P.J.Vacca, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.29 / 1.99
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	71.220, 72.210, 73.300, 90.00, 101.10, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Fluorine atom in the Crystal Structure of Thrombin in Complex with L-378,622 (pdb code 1mu6). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Thrombin in Complex with L-378,622, PDB code: 1mu6:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Thrombin in Complex with L-378,622


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Thrombin in Complex with L-378,622 within 5.0Å range: probe atom residue distance (Å) B Occ B:F248 b:44.4 occ:1.00 F13 B:CDA248 0.0 44.4 1.0 C11 B:CDA248 1.4 43.5 1.0 F1 B:CDA248 2.2 44.7 1.0 C12 B:CDA248 2.3 42.2 1.0 C2 B:CDA248 2.4 43.2 1.0 N18 B:CDA248 2.7 39.0 1.0 C3 B:CDA248 2.9 42.4 1.0 CE3 B:TRP215 3.3 18.5 1.0 CG B:GLU217 3.4 31.0 1.0 O B:GLY216 3.5 21.1 1.0 CZ3 B:TRP215 3.7 20.6 1.0 N1 B:CDA248 3.7 43.6 1.0 C21 B:CDA248 3.8 37.5 1.0 C B:GLY216 4.0 20.1 1.0 CD B:GLU217 4.2 33.2 1.0 C4 B:CDA248 4.3 43.0 1.0 CD2 B:TRP215 4.3 19.4 1.0 CG1 B:ILE174 4.4 21.5 1.0 CB B:GLU217 4.5 26.2 1.0 N B:GLU217 4.5 21.7 1.0 OE1 B:GLU217 4.5 36.0 1.0 CA B:GLU217 4.6 24.6 1.0 O28 B:CDA248 4.6 34.6 1.0 N26 B:CDA248 4.6 36.8 1.0 C22 B:CDA248 4.6 36.4 1.0 CD1 B:ILE174 4.7 21.5 1.0 N B:GLY216 4.7 18.0 1.0 CA B:GLY216 4.8 19.6 1.0 CH2 B:TRP215 4.9 20.2 1.0 C6 B:CDA248 4.9 43.2 1.0 OE2 B:GLU217 4.9 33.5 1.0 CB B:TRP215 4.9 16.6 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Thrombin in Complex with L-378,622


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Thrombin in Complex with L-378,622 within 5.0Å range: probe atom residue distance (Å) B Occ B:F248 b:44.7 occ:1.00 F1 B:CDA248 0.0 44.7 1.0 C11 B:CDA248 1.3 43.5 1.0 F13 B:CDA248 2.2 44.4 1.0 C12 B:CDA248 2.3 42.2 1.0 C2 B:CDA248 2.3 43.2 1.0 N1 B:CDA248 2.9 43.6 1.0 C3 B:CDA248 3.5 42.4 1.0 N18 B:CDA248 3.6 39.0 1.0 CD1 B:ILE174 3.8 21.5 1.0 C6 B:CDA248 4.2 43.2 1.0 CG1 B:ILE174 4.2 21.5 1.0 CG B:GLU217 4.5 31.0 1.0 O B:HOH328 4.5 40.1 1.0 OE1 B:GLU217 4.5 36.0 1.0 C21 B:CDA248 4.6 37.5 1.0 C4 B:CDA248 4.6 43.0 1.0 CD B:GLU217 4.8 33.2 1.0 N26 B:CDA248 4.8 36.8 1.0 C5 B:CDA248 4.9 42.6 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Thrombin in Complex with L-378,622


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Thrombin in Complex with L-378,622 within 5.0Å range: probe atom residue distance (Å) B Occ B:F248 b:43.0 occ:1.00 F47 B:CDA248 0.0 43.0 1.0 C43 B:CDA248 1.3 39.8 1.0 C40 B:CDA248 2.3 39.7 1.0 C44 B:CDA248 2.4 39.2 1.0 C39 B:CDA248 2.8 38.9 1.0 N B:GLU192 3.3 25.9 1.0 C B:CYS191 3.3 26.3 1.0 CA B:CYS191 3.6 25.6 1.0 N46 B:CDA248 3.6 38.7 1.0 C45 B:CDA248 3.7 39.7 1.0 CA B:GLU192 3.9 26.7 1.0 O B:CYS191 3.9 25.7 1.0 N37 B:CDA248 3.9 39.9 1.0 SG B:CYS220 3.9 23.7 1.0 O38 B:CDA248 4.1 41.1 1.0 C50 B:CDA248 4.2 39.2 1.0 C34 B:CDA248 4.4 39.8 1.0 N B:CYS191 4.4 23.4 1.0 O B:GLY219 4.5 26.1 1.0 CB B:GLU192 4.6 29.8 1.0 CB B:CYS191 4.7 26.3 1.0 SG B:CYS191 4.8 30.0 1.0 O B:ALA190 4.8 22.1 1.0 C B:ALA190 4.9 21.8 1.0

C.S.Burgey, K.A.Robinson, T.A.Lyle, P.E.Sanderson, S.D.Lewis, B.J.Lucas, J.A.Krueger, R.Singh, C.Miller-Stein, R.B.White, B.Wong, E.A.Lyle, P.D.Williams, C.A.Coburn, B.D.Dorsey, J.C.Barrow, M.T.Stranieri, M.A.Holahan, G.R.Sitko, J.J.Cook, D.R.Mcmasters, C.M.Mcdonough, W.M.Sanders, A.A.Wallace, F.C.Clayton, D.Bohn, Y.M.Leonard, T.J.Detwiler Jr., J.J.Lynch Jr., Y.Yan, Z.Chen, L.Kuo, S.J.Gardell, J.A.Shafer, J.P.J.Vacca. Metabolism-Directed Optimization of 3-Aminopyrazinone Acetamide Thrombin Inhibitors. Development of An Orally Bioavailable Series Containing P1 and P3 Pyridines. J.Med.Chem. V. 46 461 2003.
ISSN: ISSN 0022-2623
PubMed: 12570369
DOI: 10.1021/JM020311F