Fluorine in PDB 6qlm: Cathepsin-K in Complex with Miv-701

All present enzymatic activity of Cathepsin-K in Complex with Miv-701:
3.4.22.38;

The structure of Cathepsin-K in Complex with Miv-701, PDB code: 6qlm was solved by D.J.Derbyshire, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.79 / 1.50
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	34.537, 51.855, 57.260, 74.34, 76.39, 84.70
R / Rfree (%)	10.1 / 14.2

The structure of Cathepsin-K in Complex with Miv-701 also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Fluorine atom in the Cathepsin-K in Complex with Miv-701 (pdb code 6qlm). 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 in Complex with Miv-701, PDB code: 6qlm:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Cathepsin-K in Complex with Miv-701


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Cathepsin-K in Complex with Miv-701 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:8.8 occ:0.95 F10 A:HFH301 0.0 8.8 0.9 C7 A:HFH301 1.4 7.3 0.9 C8 A:HFH301 2.3 6.5 0.9 C1 A:HFH301 2.4 6.8 0.9 N6 A:HFH301 2.8 6.0 0.9 C2 A:HFH301 3.0 6.4 0.9 O A:HOH644 3.4 24.0 1.0 O20 A:HFH301 3.5 6.8 0.9 O5 A:HFH301 3.6 6.5 0.9 O A:HOH632 3.7 27.5 1.0 C11 A:HFH301 3.7 3.8 0.9 O A:GLY64 3.7 8.1 1.0 O A:HOH728 4.1 45.7 1.0 CA A:GLY65 4.2 5.9 1.0 O A:HOH730 4.2 25.4 1.0 O13 A:HFH301 4.3 2.7 0.9 C A:GLY64 4.3 7.2 1.0 C16 A:HFH301 4.3 6.1 0.9 C3 A:HFH301 4.4 6.0 0.9 C12 A:HFH301 4.5 4.6 0.9 C4 A:HFH301 4.5 6.1 0.9 N A:GLY65 4.5 6.7 1.0 O A:HOH734 4.6 33.6 1.0 O A:HOH491 4.7 17.5 1.0 O A:HOH681 4.7 38.0 1.0 N15 A:HFH301 4.8 5.0 0.9 C26 A:HFH301 4.9 6.2 0.9 O9 A:HFH301 5.0 6.4 0.9

Fluorine binding site 2 out of 2 in the Cathepsin-K in Complex with Miv-701


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Cathepsin-K in Complex with Miv-701 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:7.4 occ:0.95 F10 B:HFH301 0.0 7.4 0.9 C7 B:HFH301 1.4 6.7 0.9 C1 B:HFH301 2.4 6.6 0.9 C8 B:HFH301 2.4 6.3 0.9 N6 B:HFH301 2.8 6.2 0.9 C2 B:HFH301 3.0 6.3 0.9 O B:HOH640 3.1 18.9 1.0 O20 B:HFH301 3.4 6.9 0.9 O5 B:HFH301 3.6 6.3 0.9 C11 B:HFH301 3.7 6.0 0.9 O B:GLY64 3.9 5.7 1.0 CA B:GLY65 3.9 5.9 1.0 O B:HOH720 3.9 11.7 1.0 C16 B:HFH301 4.1 6.0 0.9 C B:GLY64 4.2 6.2 1.0 O13 B:HFH301 4.3 6.0 0.9 N B:GLY65 4.3 6.1 1.0 C3 B:HFH301 4.4 6.1 0.9 C12 B:HFH301 4.4 6.0 0.9 C4 B:HFH301 4.6 6.2 0.9 C26 B:HFH301 4.6 6.0 0.9 N15 B:HFH301 4.6 5.7 0.9 O B:HOH545 4.7 20.2 1.0 O B:HOH486 4.8 8.1 1.0 C21 B:HFH301 4.9 5.7 0.9 O B:HOH404 4.9 4.0 1.0

D.J.Derbyshire, D.J.Derbyshire. N/A N/A.