Chlorine in PDB 7lcu: X-Ray Structure of Furin Bound to Bos-318, A Small Molecule Inhibitor

All present enzymatic activity of X-Ray Structure of Furin Bound to Bos-318, A Small Molecule Inhibitor:
3.4.21.75;

The structure of X-Ray Structure of Furin Bound to Bos-318, A Small Molecule Inhibitor, PDB code: 7lcu was solved by N.Campobasso, R.Reid, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.00 / 1.24
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	95.994, 67.383, 88.632, 90, 122.7, 90
R / Rfree (%)	17.6 / 19.4

The structure of X-Ray Structure of Furin Bound to Bos-318, A Small Molecule Inhibitor also contains other interesting chemical elements:

Calcium

(Ca)

4 atoms

The binding sites of Chlorine atom in the X-Ray Structure of Furin Bound to Bos-318, A Small Molecule Inhibitor (pdb code 7lcu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the X-Ray Structure of Furin Bound to Bos-318, A Small Molecule Inhibitor, PDB code: 7lcu:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the X-Ray Structure of Furin Bound to Bos-318, A Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Structure of Furin Bound to Bos-318, A Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl605 b:12.8 occ:1.00 CL3 A:XTA605 0.0 12.8 1.0 C32 A:XTA605 1.7 11.6 1.0 C34 A:XTA605 2.7 11.4 1.0 C31 A:XTA605 2.7 10.8 1.0 H68 A:XTA605 2.8 12.9 1.0 H69 A:XTA605 2.8 13.7 1.0 O A:LEU152 3.2 11.0 1.0 O A:TRP254 3.7 11.5 1.0 CB A:ALA252 3.9 11.3 1.0 C35 A:XTA605 4.0 11.8 1.0 CD1 A:LEU227 4.0 14.1 1.0 C A:LEU152 4.0 11.5 1.0 C30 A:XTA605 4.0 12.6 1.0 CB A:TRP254 4.0 13.3 1.0 SD A:MET226 4.0 13.7 0.2 N A:TRP254 4.1 9.9 1.0 CB A:LEU152 4.2 11.0 1.0 C A:TRP254 4.2 11.1 1.0 CD2 A:LEU227 4.2 15.8 1.0 SD A:MET226 4.3 13.3 0.8 CA A:ALA252 4.3 9.6 1.0 CD1 A:TRP254 4.3 11.6 1.0 CA A:TRP254 4.4 10.3 1.0 CG A:LEU227 4.4 13.2 1.0 N A:SER253 4.4 9.1 1.0 C37 A:XTA605 4.5 11.4 1.0 CE A:MET226 4.6 14.2 0.2 CG A:TRP254 4.6 10.8 1.0 O A:HOH744 4.7 11.2 1.0 C A:ALA252 4.7 9.1 1.0 N A:ASP153 4.7 10.7 1.0 CA A:LEU152 4.7 10.4 1.0 CA A:ASP153 4.9 10.7 1.0 CZ2 A:TRP291 4.9 10.7 1.0 CE A:MET226 4.9 15.4 0.8 CG A:MET226 5.0 11.1 0.8

Chlorine binding site 2 out of 2 in the X-Ray Structure of Furin Bound to Bos-318, A Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Structure of Furin Bound to Bos-318, A Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl605 b:13.1 occ:1.00 CL6 A:XTA605 0.0 13.1 1.0 C35 A:XTA605 1.7 11.8 1.0 C37 A:XTA605 2.7 11.4 1.0 C34 A:XTA605 2.7 11.4 1.0 H70 A:XTA605 2.8 13.6 1.0 H69 A:XTA605 2.8 13.7 1.0 CG A:LEU240 3.7 11.7 1.0 CD1 A:LEU240 3.7 12.8 1.0 CH2 A:TRP291 3.7 11.2 1.0 CB A:GLU236 3.8 13.4 1.0 CD2 A:LEU240 3.8 13.0 1.0 CG A:GLU236 3.9 14.4 1.0 C32 A:XTA605 4.0 11.6 1.0 C30 A:XTA605 4.0 12.6 1.0 CE A:MET226 4.0 15.4 0.8 CA A:GLU236 4.2 12.4 1.0 CE2 A:TYR308 4.2 11.8 1.0 OE1 A:GLU236 4.2 12.9 1.0 O A:GLU236 4.3 12.8 1.0 CD A:GLU236 4.3 13.1 1.0 CZ2 A:TRP291 4.3 10.7 1.0 CE A:MET226 4.4 14.2 0.2 C31 A:XTA605 4.5 10.8 1.0 CD2 A:TYR308 4.5 10.9 1.0 C A:GLU236 4.6 12.4 1.0 CD2 A:LEU152 4.7 14.9 1.0 SD A:MET226 4.8 13.3 0.8 CZ3 A:TRP291 4.8 11.3 1.0 H67 A:XTA605 4.9 14.8 1.0

L.E.J.Douglas, J.A.Reihill, M.W.Y.Ho, J.M.Axten, N.Campobasso, J.L.Schneck, A.R.Rendina, K.M.Wilcoxen, S.L.Martin. A Highly Selective, Cell-Permeable Furin Inhibitor Bos-318 Rescues Key Features of Cystic Fibrosis Airway Disease. Cell Chem Biol V. 29 947 2022.
ISSN: ESSN 2451-9456
PubMed: 35202587
DOI: 10.1016/J.CHEMBIOL.2022.02.001