Fluorine in PDB 1tu6: Cathepsin K Complexed with A Ketoamide Inhibitor

All present enzymatic activity of Cathepsin K Complexed with A Ketoamide Inhibitor:
3.4.22.38;

The structure of Cathepsin K Complexed with A Ketoamide Inhibitor, PDB code: 1tu6 was solved by D.G.Barrett, J.G.Catalano, D.N.Deaton, A.M.Hassell, S.T.Long, A.B.Miller, L.R.Miller, L.M.Shewchuk, K.J.Wells-Knecht, L.L.Wright, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.86 / 1.75
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	62.179, 66.776, 107.708, 90.00, 90.00, 90.00
R / Rfree (%)	19 / 21.4

The binding sites of Fluorine atom in the Cathepsin K Complexed with A Ketoamide Inhibitor (pdb code 1tu6). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Cathepsin K Complexed with A Ketoamide Inhibitor, PDB code: 1tu6:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Cathepsin K Complexed with A Ketoamide Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Cathepsin K Complexed with A Ketoamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F551 b:17.4 occ:1.00 F17 A:FSP551 0.0 17.4 1.0 C16 A:FSP551 1.3 16.2 1.0 C15 A:FSP551 2.4 14.9 1.0 C18 A:FSP551 2.4 15.8 1.0 OD2 A:ASP175 3.0 23.8 1.0 C A:GLY179 3.5 12.3 1.0 C14 A:FSP551 3.6 15.1 1.0 C19 A:FSP551 3.6 14.4 1.0 O A:GLY178 3.6 12.6 1.0 O B:HOH582 3.7 23.2 1.0 O A:GLY179 3.7 12.6 1.0 O B:HOH678 3.7 29.1 1.0 CG A:ASP175 3.8 22.1 1.0 N A:GLY180 3.8 12.3 1.0 CA A:GLY179 3.9 12.3 1.0 CB A:ASP175 4.0 19.4 1.0 C13 A:FSP551 4.1 14.0 1.0 CA A:GLY180 4.3 12.8 1.0 C A:GLY178 4.3 12.5 1.0 N A:GLY179 4.5 12.0 1.0 O B:HOH563 4.6 21.6 1.0 N A:ASP175 4.8 16.7 1.0 OD1 A:ASP175 4.9 24.1 1.0 O A:HOH639 5.0 39.3 1.0

Fluorine binding site 2 out of 2 in the Cathepsin K Complexed with A Ketoamide Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Cathepsin K Complexed with A Ketoamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F561 b:17.1 occ:1.00 F17 B:FSP561 0.0 17.1 1.0 C16 B:FSP561 1.3 15.9 1.0 C15 B:FSP561 2.4 14.8 1.0 C18 B:FSP561 2.4 15.8 1.0 C B:GLY179 3.4 12.5 1.0 O B:GLY178 3.6 12.1 1.0 O B:GLY179 3.6 12.5 1.0 C19 B:FSP561 3.6 15.4 1.0 C14 B:FSP561 3.6 15.3 1.0 N B:GLY180 3.7 12.2 1.0 CA B:GLY179 3.7 12.6 1.0 CB B:ASP175 4.0 15.1 1.0 C13 B:FSP561 4.1 14.6 1.0 CA B:GLY180 4.2 11.6 1.0 C B:GLY178 4.2 12.7 1.0 N B:GLY179 4.4 12.7 1.0 OD2 B:ASP175 4.7 17.6 1.0 CG B:ASP175 4.8 16.2 1.0 N B:ASP175 5.0 13.9 1.0

D.G.Barrett, J.G.Catalano, D.N.Deaton, A.M.Hassell, S.T.Long, A.B.Miller, L.R.Miller, L.M.Shewchuk, K.J.Wells-Knecht, D.H.Willard, L.L.Wright. Potent and Selective P2-P3 Ketoamide Inhibitors of Cathepsin K with Improved Pharmacokinetic Properties Via Favorable P1', P1, and/or P3 Substitutions Bioorg.Med.Chem.Lett. V. 14 4897 2004.
ISSN: ISSN 0960-894X
PubMed: 15341947
DOI: 10.1016/J.BMCL.2004.07.031