Fluorine in PDB 1zgi: Thrombin in Complex with An Oxazolopyridine Inhibitor 21

All present enzymatic activity of Thrombin in Complex with An Oxazolopyridine Inhibitor 21:
3.4.21.5;

The structure of Thrombin in Complex with An Oxazolopyridine Inhibitor 21, PDB code: 1zgi was solved by J.Z.Deng, D.R.Mcmasters, P.M.Rabbat, P.D.Williams, C.A.Coburn, Y.Yan, L.C.Kuo, S.D.Lewis, B.J.Lucas, J.A.Krueger, B.Strulovici, J.P.Vacca, T.A.Lyle, C.S.Burgey, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.20
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	70.930, 71.980, 73.070, 90.00, 100.85, 90.00
R / Rfree (%)	22 / 26.4

The binding sites of Fluorine atom in the Thrombin in Complex with An Oxazolopyridine Inhibitor 21 (pdb code 1zgi). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Thrombin in Complex with An Oxazolopyridine Inhibitor 21, PDB code: 1zgi:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Thrombin in Complex with An Oxazolopyridine Inhibitor 21


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Thrombin in Complex with An Oxazolopyridine Inhibitor 21 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:51.3 occ:1.00 F17 A:3821001 0.0 51.3 1.0 C15 A:3821001 1.4 52.2 1.0 F18 A:3821001 2.2 53.5 1.0 C19 A:3821001 2.3 51.2 1.0 C4 A:3821001 2.4 52.1 1.0 N3 A:3821001 2.8 52.0 1.0 C5 A:3821001 3.3 51.7 1.0 N20 A:3821001 3.7 49.5 1.0 C2 A:3821001 4.2 51.3 1.0 N28 A:3821001 4.6 47.8 1.0 C6 A:3821001 4.7 51.5 1.0 C23 A:3821001 4.7 48.5 1.0 C1 A:3821001 4.8 51.3 1.0

Fluorine binding site 2 out of 2 in the Thrombin in Complex with An Oxazolopyridine Inhibitor 21


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Thrombin in Complex with An Oxazolopyridine Inhibitor 21 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:53.5 occ:1.00 F18 A:3821001 0.0 53.5 1.0 C15 A:3821001 1.4 52.2 1.0 F17 A:3821001 2.2 51.3 1.0 C19 A:3821001 2.4 51.2 1.0 C4 A:3821001 2.4 52.1 1.0 C5 A:3821001 2.8 51.7 1.0 N20 A:3821001 3.0 49.5 1.0 CG A:GLU217 3.6 41.2 1.0 N3 A:3821001 3.7 52.0 1.0 O A:GLY216 3.9 33.2 1.0 CE3 A:TRP215 3.9 31.8 1.0 CZ3 A:TRP215 4.2 33.1 1.0 C6 A:3821001 4.3 51.5 1.0 C23 A:3821001 4.3 48.5 1.0 OE1 A:GLU217 4.3 44.1 1.0 C A:GLY216 4.3 33.2 1.0 CD A:GLU217 4.4 43.5 1.0 CA A:GLU217 4.5 35.6 1.0 N A:GLU217 4.6 34.4 1.0 CB A:GLU217 4.6 37.1 1.0 CD2 A:TRP215 4.8 32.2 1.0 N28 A:3821001 4.8 47.8 1.0 CG1 A:ILE174 4.9 29.3 1.0 C2 A:3821001 4.9 51.3 1.0

J.Z.Deng, D.R.Mcmasters, P.M.Rabbat, P.D.Williams, C.A.Coburn, Y.Yan, L.C.Kuo, S.D.Lewis, B.J.Lucas, J.A.Krueger, B.Strulovici, J.P.Vacca, T.A.Lyle, C.S.Burgey. Development of An Oxazolopyridine Series of Dual Thrombin/Factor Xa Inhibitors Via Structure-Guided Lead Optimization. Bioorg.Med.Chem.Lett. V. 15 4411 2005.
ISSN: ISSN 0960-894X
PubMed: 16137886
DOI: 10.1016/J.BMCL.2005.07.022