Fluorine in PDB 7zs7: Crystal Structure of Human Cathepsin L with Covalently Bound Calpain Inhibitor VI

The structure of Crystal Structure of Human Cathepsin L with Covalently Bound Calpain Inhibitor VI, PDB code: 7zs7 was solved by S.Falke, J.Lieske, S.Guenther, P.Y.A.Reinke, W.Ewert, J.Loboda, K.Karnicar, A.Usenik, N.Lindic, A.Sekirnik, H.N.Chapman, W.Hinrichs, D.Turk, A.Meents, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.40 / 1.60
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	57.37, 62.56, 68.15, 105.48, 93.43, 115.52
R / Rfree (%)	15.6 / 18.8

The binding sites of Fluorine atom in the Crystal Structure of Human Cathepsin L with Covalently Bound Calpain Inhibitor VI (pdb code 7zs7). 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 L with Covalently Bound Calpain Inhibitor VI, PDB code: 7zs7:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of Human Cathepsin L with Covalently Bound Calpain Inhibitor VI


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 L with Covalently Bound Calpain Inhibitor VI within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:45.9 occ:1.00 F1 A:JQO301 0.0 45.9 1.0 C15 A:JQO301 1.4 31.4 1.0 C14 A:JQO301 2.3 39.4 1.0 C16 A:JQO301 2.5 33.2 1.0 O A:HOH568 3.0 36.8 1.0 C17 A:JQO301 3.7 34.5 1.0 C1 A:JQO301 3.7 27.8 1.0 C13 A:JQO301 3.7 31.5 1.0 O A:ASN66 4.0 23.0 1.0 C3 A:JQO301 4.0 24.7 1.0 C2 A:JQO301 4.1 23.2 1.0 C12 A:JQO301 4.2 26.7 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of Human Cathepsin L with Covalently Bound Calpain Inhibitor VI


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 L with Covalently Bound Calpain Inhibitor VI within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:37.7 occ:1.00 F1 B:JQO301 0.0 37.7 1.0 C15 B:JQO301 1.4 33.2 1.0 C14 B:JQO301 2.3 26.2 1.0 C16 B:JQO301 2.5 26.8 1.0 C17 B:JQO301 3.7 30.7 1.0 C13 B:JQO301 3.7 27.1 1.0 C1 B:JQO301 3.8 23.9 1.0 O B:ASN66 3.8 26.7 1.0 C12 B:JQO301 4.1 21.9 1.0 C2 B:JQO301 4.1 22.2 1.0 C3 B:JQO301 4.2 24.4 1.0 C B:ASN66 4.8 21.5 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of Human Cathepsin L with Covalently Bound Calpain Inhibitor VI


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 L with Covalently Bound Calpain Inhibitor VI within 5.0Å range: probe atom residue distance (Å) B Occ C:F301 b:50.9 occ:1.00 F1 C:JQO301 0.0 50.9 1.0 C15 C:JQO301 1.4 48.8 1.0 C14 C:JQO301 2.4 43.3 1.0 C16 C:JQO301 2.5 38.6 1.0 O C:ASN66 3.3 26.1 1.0 C17 C:JQO301 3.7 38.8 1.0 C13 C:JQO301 3.8 39.4 1.0 C12 C:JQO301 4.2 34.1 1.0 O C:HOH562 4.4 45.6 1.0 C C:ASN66 4.4 25.1 1.0 C3 C:JQO301 4.4 27.6 1.0 C1 C:JQO301 4.6 31.4 1.0 C2 C:JQO301 4.7 26.7 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of Human Cathepsin L with Covalently Bound Calpain Inhibitor VI


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 L with Covalently Bound Calpain Inhibitor VI within 5.0Å range: probe atom residue distance (Å) B Occ D:F702 b:51.9 occ:1.00 F1 D:JQO702 0.0 51.9 1.0 C15 D:JQO702 1.4 36.3 1.0 C14 D:JQO702 2.3 39.3 1.0 C16 D:JQO702 2.5 36.6 1.0 O D:ASN66 3.5 27.5 1.0 C17 D:JQO702 3.7 38.7 1.0 C13 D:JQO702 3.7 39.9 1.0 C1 D:JQO702 3.9 28.0 1.0 C3 D:JQO702 3.9 23.9 1.0 C2 D:JQO702 4.2 24.7 1.0 C12 D:JQO702 4.2 32.3 1.0 C D:ASN66 4.5 21.3 1.0

S.Falke, J.Lieske, A.Herrmann, S.Guenther, P.Y.A.Reinke, W.Ewert, J.Loboda, K.Karnicar, A.Usenik, N.Lindic, A.Sekirnik, H.N.Chapman, W.Hinrichs, G.Ebert, D.Turk, A.Meents. Structural Elucidation of Antiviral Cathepsin L Inhibitors To Be Published.