Fluorine in PDB 6qm0: Cathepsin-K in Complex with Amino-Oxaazabicyclo[3.3.0]Octanyl Containing Inhibitor

All present enzymatic activity of Cathepsin-K in Complex with Amino-Oxaazabicyclo[3.3.0]Octanyl Containing Inhibitor:
3.4.22.38;

The structure of Cathepsin-K in Complex with Amino-Oxaazabicyclo[3.3.0]Octanyl Containing Inhibitor, PDB code: 6qm0 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)	54.01 / 1.90
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	34.737, 52.285, 57.568, 74.16, 76.27, 84.60
R / Rfree (%)	13.1 / 17.4

The binding sites of Fluorine atom in the Cathepsin-K in Complex with Amino-Oxaazabicyclo[3.3.0]Octanyl Containing Inhibitor (pdb code 6qm0). 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 Amino-Oxaazabicyclo[3.3.0]Octanyl Containing Inhibitor, PDB code: 6qm0:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Cathepsin-K in Complex with Amino-Oxaazabicyclo[3.3.0]Octanyl Containing 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 in Complex with Amino-Oxaazabicyclo[3.3.0]Octanyl Containing Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:20.0 occ:1.00 F39 A:J6B302 0.0 20.0 1.0 C23 A:J6B302 1.3 19.1 1.0 C22 A:J6B302 2.3 17.7 1.0 C24 A:J6B302 2.4 18.5 1.0 C28 A:J6B302 2.8 19.2 1.0 C27 A:J6B302 2.9 19.6 1.0 CD2 A:TYR67 3.2 19.5 1.0 CE2 A:TYR67 3.3 19.6 1.0 S29 B:J6B301 3.5 19.9 1.0 C21 A:J6B302 3.6 17.9 1.0 C25 A:J6B302 3.6 18.0 1.0 CA A:GLY66 3.7 16.7 1.0 OD1 A:ASN60 3.7 15.7 1.0 C A:GLY66 3.9 16.8 1.0 N A:TYR67 3.9 17.1 1.0 CG A:TYR67 4.0 18.3 1.0 C26 A:J6B302 4.1 18.4 1.0 O B:HOH469 4.1 18.9 1.0 CZ A:TYR67 4.2 20.1 1.0 C28 B:J6B301 4.2 19.2 1.0 C30 B:J6B301 4.2 20.9 1.0 N31 A:J6B302 4.3 19.9 1.0 N A:GLY66 4.3 17.2 1.0 O A:GLU59 4.4 18.9 1.0 S29 A:J6B302 4.5 20.8 1.0 O B:GLU59 4.5 18.3 1.0 C33 B:J6B301 4.5 24.2 1.0 ND2 A:ASN70 4.5 18.9 1.0 O A:GLY66 4.6 17.1 1.0 CB A:TYR67 4.7 17.4 1.0 CG A:ASN60 4.7 16.4 1.0 O A:GLY65 4.7 16.3 1.0 N32 B:J6B301 4.7 23.4 1.0 CA A:ASN60 4.8 18.2 1.0 C A:GLY65 4.8 17.3 1.0 CD1 A:TYR67 4.8 19.8 1.0 C16 A:J6B302 4.9 19.9 1.0 CE1 A:TYR67 4.9 20.0 1.0 OH A:TYR67 4.9 21.3 1.0 CA A:TYR67 4.9 16.6 1.0 C27 B:J6B301 5.0 19.2 1.0

Fluorine binding site 2 out of 2 in the Cathepsin-K in Complex with Amino-Oxaazabicyclo[3.3.0]Octanyl Containing 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 in Complex with Amino-Oxaazabicyclo[3.3.0]Octanyl Containing Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:20.9 occ:1.00 F39 B:J6B301 0.0 20.9 1.0 C23 B:J6B301 1.3 19.1 1.0 C22 B:J6B301 2.3 18.8 1.0 C24 B:J6B301 2.4 19.2 1.0 C28 B:J6B301 2.8 19.2 1.0 C27 B:J6B301 2.9 19.2 1.0 CD2 B:TYR67 3.2 19.8 1.0 CE2 B:TYR67 3.3 20.4 1.0 S29 A:J6B302 3.5 20.8 1.0 C25 B:J6B301 3.6 19.4 1.0 C21 B:J6B301 3.6 19.9 1.0 CA B:GLY66 3.8 17.4 1.0 OD1 B:ASN60 3.8 18.1 1.0 C B:GLY66 3.9 18.1 1.0 N B:TYR67 4.0 18.3 1.0 O B:HOH469 4.0 18.9 1.0 CG B:TYR67 4.1 19.5 1.0 C26 B:J6B301 4.1 19.7 1.0 CZ B:TYR67 4.2 21.3 1.0 N31 B:J6B301 4.3 20.5 1.0 C28 A:J6B302 4.3 19.2 1.0 C30 A:J6B302 4.3 22.4 1.0 N B:GLY66 4.4 17.5 1.0 O B:GLU59 4.4 18.3 1.0 O A:GLU59 4.5 18.9 1.0 S29 B:J6B301 4.5 19.9 1.0 ND2 B:ASN70 4.5 16.4 1.0 O B:GLY66 4.6 17.0 1.0 C33 A:J6B302 4.7 28.3 1.0 O B:GLY65 4.7 16.9 1.0 CB B:TYR67 4.7 18.3 1.0 CG B:ASN60 4.7 17.7 1.0 CA B:ASN60 4.8 18.3 1.0 OH B:TYR67 4.8 22.5 1.0 N32 A:J6B302 4.8 26.6 1.0 CD1 B:TYR67 4.8 20.3 1.0 C B:GLY65 4.8 17.9 1.0 CE1 B:TYR67 4.9 19.8 1.0 C16 B:J6B301 4.9 20.1 1.0 C30 B:J6B301 5.0 20.9 1.0 CA B:TYR67 5.0 17.8 1.0

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