Chlorine in PDB 7o22: X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 4 (MI359)

All present enzymatic activity of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 4 (MI359):
3.4.21.75;

The structure of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 4 (MI359), PDB code: 7o22 was solved by S.O.Dahms, H.Brandstetter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.82 / 1.80
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	130.976, 130.976, 155.485, 90, 90, 120
R / Rfree (%)	16.9 / 18.3

The structure of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 4 (MI359) also contains other interesting chemical elements:

Calcium	(Ca)	3 atoms
Sodium	(Na)	2 atoms

The binding sites of Chlorine atom in the X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 4 (MI359) (pdb code 7o22). 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 in Complex with the Guanylhydrazone-Based Inhibitor 4 (MI359), PDB code: 7o22:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 4 (MI359)


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 in Complex with the Guanylhydrazone-Based Inhibitor 4 (MI359) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl606 b:28.8 occ:1.00 HZ2 A:LYS449 2.2 33.2 1.0 HH A:TYR571 2.3 32.0 1.0 NZ A:LYS449 3.1 27.7 1.0 HD2 A:LYS449 3.1 34.1 1.0 HE1 A:TYR571 3.1 31.3 1.0 OH A:TYR571 3.2 26.7 1.0 O A:HOH749 3.4 34.8 1.0 HZ1 A:LYS449 3.4 33.2 1.0 HH A:TYR313 3.4 41.7 1.0 HE3 A:LYS449 3.6 34.6 1.0 HZ3 A:LYS449 3.6 33.2 1.0 HE2 A:PHE275 3.7 36.7 0.6 OH A:TYR313 3.7 34.8 1.0 O A:HOH983 3.7 23.0 0.4 CE A:LYS449 3.7 28.8 1.0 CD A:LYS449 3.8 28.4 1.0 CE1 A:TYR571 3.8 26.1 1.0 HE1 A:PHE275 4.0 41.3 0.4 CZ A:TYR571 4.0 26.5 1.0 HH12 A:ARG490 4.3 35.4 1.0 O A:HOH983 4.3 21.0 0.6 HD3 A:LYS449 4.3 34.1 1.0 CE2 A:PHE275 4.5 30.6 0.6 HE2 A:LYS449 4.6 34.6 1.0 HD2 A:PHE275 4.7 37.1 0.6 CE1 A:PHE275 4.8 34.4 0.4 HG3 A:LYS449 4.8 31.6 1.0 CG A:LYS449 5.0 26.3 1.0 CZ A:TYR313 5.0 31.6 1.0

Chlorine binding site 2 out of 2 in the X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 4 (MI359)


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 in Complex with the Guanylhydrazone-Based Inhibitor 4 (MI359) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl612 b:32.7 occ:1.00 CL A:UYW612 0.0 32.7 1.0 C A:UYW612 1.7 28.2 1.0 C1 A:UYW612 2.7 31.5 1.0 C14 A:UYW612 2.7 31.0 1.0 H2 A:UYW612 2.8 37.9 1.0 H15 A:UYW612 2.8 37.2 1.0 HA2 A:GLY366 3.0 29.0 1.0 HZ2 A:TRP328 3.1 33.2 1.0 HD2 A:TYR329 3.3 32.1 1.0 HA3 A:GLY366 3.3 29.0 1.0 O A:HOH909 3.4 31.2 1.0 HB A:THR365 3.4 31.9 1.0 CD2 A:TYR329 3.4 26.8 1.0 CA A:GLY366 3.5 24.1 1.0 HG1 A:THR365 3.5 34.1 1.0 CZ2 A:TRP328 3.6 27.7 1.0 N A:GLY366 3.7 25.4 1.0 H A:GLY366 3.7 30.4 1.0 OG1 A:THR365 3.7 28.4 1.0 HB3 A:TYR329 3.8 31.8 1.0 CG A:TYR329 3.9 26.6 1.0 CE2 A:TYR329 3.9 24.6 1.0 O A:HOH1049 3.9 29.9 1.0 C2 A:UYW612 4.0 31.8 1.0 C13 A:UYW612 4.0 31.2 1.0 CB A:THR365 4.0 26.6 1.0 HE2 A:TYR329 4.1 29.6 1.0 HG A:SER343 4.1 30.7 1.0 HE1 A:TRP328 4.2 33.5 1.0 CE2 A:TRP328 4.2 27.9 1.0 CB A:TYR329 4.3 26.5 1.0 C A:THR365 4.3 26.0 1.0 CH2 A:TRP328 4.3 29.9 1.0 O A:HOH772 4.3 24.6 1.0 HH2 A:TRP328 4.4 35.8 1.0 HB2 A:TYR329 4.4 31.8 1.0 OG A:SER343 4.4 25.5 1.0 NE1 A:TRP328 4.4 27.9 1.0 C3 A:UYW612 4.5 32.6 1.0 CD1 A:TYR329 4.7 25.7 1.0 CZ A:TYR329 4.7 25.9 1.0 HB3 A:ASN295 4.8 32.2 1.0 H3 A:UYW612 4.8 38.1 1.0 H14 A:UYW612 4.8 37.5 1.0 O A:THR365 4.8 25.3 1.0 CA A:THR365 4.9 25.7 1.0 C A:GLY366 4.9 26.3 1.0 H A:THR367 5.0 29.9 1.0

S.O.Dahms, T.Haider, G.Klebe, T.Steinmetzer, H.Brandstetter. Off-State-Specific Inhibition of the Proprotein Convertase Furin. Acs Chem.Biol. 2021.
ISSN: ESSN 1554-8937
PubMed: 34415722
DOI: 10.1021/ACSCHEMBIO.1C00411