Fluorine in PDB 4p6g: Crystal Structure of Human Cathepsin S Bound to A Non-Covalent Inhibitor.

All present enzymatic activity of Crystal Structure of Human Cathepsin S Bound to A Non-Covalent Inhibitor.:
3.4.22.27;

The structure of Crystal Structure of Human Cathepsin S Bound to A Non-Covalent Inhibitor., PDB code: 4p6g was solved by Y.Wang, P.K.Jadhav, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	65.21 / 1.58
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	67.253, 67.311, 67.778, 100.90, 94.86, 117.99
R / Rfree (%)	19.8 / 22.2

The binding sites of Fluorine atom in the Crystal Structure of Human Cathepsin S Bound to A Non-Covalent Inhibitor. (pdb code 4p6g). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Human Cathepsin S Bound to A Non-Covalent Inhibitor., PDB code: 4p6g:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of Human Cathepsin S Bound to A Non-Covalent Inhibitor.


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 Human Cathepsin S Bound to A Non-Covalent Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:28.1 occ:1.00 F35 A:2FZ301 0.0 28.1 1.0 C12 A:2FZ301 1.3 21.6 1.0 C6 A:2FZ301 2.4 20.4 1.0 C5 A:2FZ301 2.4 21.9 1.0 CD A:LYS64 2.8 30.5 1.0 O A:HOH404 3.0 41.4 1.0 CG A:LYS64 3.1 24.7 1.0 CE A:LYS64 3.3 34.3 1.0 CB A:LYS64 3.5 21.5 1.0 NZ A:LYS64 3.5 36.5 1.0 O A:HOH409 3.6 34.6 1.0 C2 A:2FZ301 3.6 17.1 1.0 C1 A:2FZ301 3.7 20.6 1.0 O A:GLY68 3.8 15.3 1.0 O A:GLY62 3.9 17.2 1.0 O A:HOH421 3.9 38.3 1.0 O A:ASN67 4.0 22.3 1.0 C8 A:2FZ301 4.1 17.4 1.0 C A:GLY68 4.1 14.3 1.0 N A:LYS64 4.2 18.1 1.0 CA A:LYS64 4.5 19.3 1.0 CA A:GLY68 4.6 15.9 1.0 C A:ASN67 4.6 20.2 1.0 N A:GLY69 4.7 13.0 1.0 C A:ASN63 4.8 16.9 1.0 N A:GLY68 4.9 17.3 1.0 CA A:ASN63 5.0 15.1 1.0 C A:GLY62 5.0 14.3 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of Human Cathepsin S Bound to A Non-Covalent Inhibitor.


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 Human Cathepsin S Bound to A Non-Covalent Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:27.9 occ:1.00 F35 B:2FZ301 0.0 27.9 1.0 C12 B:2FZ301 1.4 21.9 1.0 C6 B:2FZ301 2.4 21.1 1.0 C5 B:2FZ301 2.4 22.6 1.0 CD B:LYS64 2.9 33.2 1.0 CG B:LYS64 3.2 25.5 1.0 CB B:LYS64 3.5 24.7 1.0 CE B:LYS64 3.6 35.7 1.0 NZ B:LYS64 3.6 37.2 1.0 C1 B:2FZ301 3.6 20.3 1.0 C2 B:2FZ301 3.7 17.2 1.0 O B:GLY68 3.8 16.6 1.0 O B:HOH407 3.8 35.1 1.0 O B:GLY62 3.9 18.1 1.0 O B:HOH430 3.9 32.2 1.0 C B:GLY68 4.0 15.8 1.0 N B:LYS64 4.1 21.1 1.0 C8 B:2FZ301 4.1 19.3 1.0 O B:ASN67 4.1 25.1 1.0 CA B:LYS64 4.5 20.9 1.0 CA B:GLY68 4.5 17.2 1.0 N B:GLY69 4.5 13.8 1.0 C B:ASN67 4.7 22.4 1.0 C B:ASN63 4.7 19.6 1.0 N B:GLY68 4.8 20.2 1.0 CA B:ASN63 4.9 18.2 1.0 CA B:GLY69 4.9 14.3 1.0 C B:GLY62 4.9 15.0 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of Human Cathepsin S Bound to A Non-Covalent Inhibitor.


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 Human Cathepsin S Bound to A Non-Covalent Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ C:F301 b:22.6 occ:1.00 F35 C:2FZ301 0.0 22.6 1.0 C12 C:2FZ301 1.3 18.1 1.0 C6 C:2FZ301 2.3 16.8 1.0 C5 C:2FZ301 2.4 18.5 1.0 CD C:LYS64 2.9 33.7 1.0 CG C:LYS64 3.4 29.6 1.0 O C:GLY62 3.6 14.4 1.0 CB C:LYS64 3.6 23.0 1.0 C2 C:2FZ301 3.6 15.5 1.0 O C:HOH551 3.6 27.9 1.0 C1 C:2FZ301 3.6 18.8 1.0 NZ C:LYS64 3.7 41.7 1.0 CE C:LYS64 3.8 37.5 1.0 O C:GLY68 3.8 14.6 1.0 O C:HOH544 3.8 42.4 1.0 N C:LYS64 4.0 16.0 1.0 C8 C:2FZ301 4.1 16.0 1.0 C C:GLY68 4.2 14.9 1.0 O B:HOH588 4.3 29.3 1.0 CA C:LYS64 4.5 19.0 1.0 C C:ASN63 4.6 15.9 1.0 O B:HOH618 4.6 39.4 1.0 N C:GLY69 4.7 13.7 1.0 C C:GLY62 4.7 14.3 1.0 CA C:ASN63 4.7 14.9 1.0 O C:ASN67 4.7 23.4 1.0 CA C:GLY68 4.8 13.5 1.0 CA C:GLY69 4.9 12.3 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of Human Cathepsin S Bound to A Non-Covalent Inhibitor.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Human Cathepsin S Bound to A Non-Covalent Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ D:F301 b:25.7 occ:1.00 F35 D:2FZ301 0.0 25.7 1.0 C12 D:2FZ301 1.3 21.3 1.0 C6 D:2FZ301 2.4 19.1 1.0 C5 D:2FZ301 2.4 20.3 1.0 CD D:LYS64 2.9 26.9 1.0 CG D:LYS64 3.0 25.2 1.0 CB D:LYS64 3.5 20.9 1.0 C2 D:2FZ301 3.6 17.9 1.0 C1 D:2FZ301 3.6 19.8 1.0 CE D:LYS64 3.6 32.5 1.0 O D:GLY62 3.7 14.3 1.0 NZ D:LYS64 3.7 36.0 1.0 O D:GLY68 3.8 14.3 1.0 O D:HOH502 3.8 24.8 1.0 N D:LYS64 4.1 16.6 1.0 C8 D:2FZ301 4.1 16.7 1.0 C D:GLY68 4.2 15.3 1.0 O A:HOH592 4.4 27.4 1.0 CA D:LYS64 4.4 18.7 1.0 O D:ASN67 4.5 21.5 1.0 C D:ASN63 4.6 16.0 1.0 N D:GLY69 4.8 13.5 1.0 C D:GLY62 4.8 14.3 1.0 CA D:GLY68 4.8 15.2 1.0 CA D:ASN63 4.8 14.9 1.0 C D:ASN67 4.9 19.2 1.0 CA D:GLY69 4.9 12.5 1.0 N D:GLY68 5.0 17.1 1.0

P.K.Jadhav, M.A.Schiffler, K.Gavardinas, E.J.Kim, D.P.Matthews, M.A.Staszak, D.S.Coffey, B.W.Shaw, K.C.Cassidy, R.A.Brier, Y.Zhang, R.M.Christie, W.F.Matter, K.Qing, J.D.Durbin, Y.Wang, G.G.Deng. Discovery of Cathepsin S Inhibitor LY3000328 For the Treatment of Abdominal Aortic Aneurysm. Acs Med.Chem.Lett. V. 5 1138 2014.
ISSN: ISSN 1948-5875
PubMed: 25313327
DOI: 10.1021/ML500283G