Calcium 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:

Chlorine	(Cl)	2 atoms
Sodium	(Na)	2 atoms

The binding sites of Calcium 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 Calcium atom.
In total 3 binding sites of Calcium where determined in the X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 4 (MI359), PDB code: 7o22:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 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 Calcium with other atoms in the Ca 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:Ca601 b:34.1 occ:1.00 OD2 A:ASP174 2.4 32.5 1.0 O A:HOH902 2.4 37.0 1.0 OD2 A:ASP179 2.4 38.0 1.0 O A:HOH769 2.4 36.8 1.0 O A:ASP181 2.5 33.6 1.0 OD1 A:ASP179 2.6 38.7 1.0 O A:HOH1055 2.6 37.7 1.0 CG A:ASP179 2.9 39.4 1.0 HB2 A:ASP174 3.2 40.4 1.0 CG A:ASP174 3.3 33.2 1.0 HB3 A:ASP181 3.3 46.6 1.0 HB3 A:ASP174 3.4 40.4 1.0 CB A:ASP174 3.5 33.6 1.0 C A:ASP181 3.7 35.3 1.0 HB2 A:ASP177 3.7 43.3 1.0 HH21 A:ARG225 3.8 43.6 1.0 H A:ASP181 3.9 42.2 1.0 CB A:ASP181 4.1 38.8 1.0 HD3 A:ARG225 4.2 37.7 1.0 CA A:ASP181 4.3 35.9 1.0 CB A:ASP179 4.4 38.6 1.0 HA A:PRO182 4.4 38.9 1.0 N A:ASP181 4.4 35.2 1.0 NH2 A:ARG225 4.5 36.3 1.0 H A:GLN183 4.5 39.1 1.0 OD1 A:ASP174 4.5 33.5 1.0 O A:HOH1061 4.5 43.2 1.0 CB A:ASP177 4.5 36.1 1.0 HB3 A:ASP177 4.5 43.3 1.0 OD2 A:ASP177 4.6 39.6 1.0 HH22 A:ARG225 4.6 43.6 1.0 O A:DMS609 4.6 45.3 0.8 CG A:ASP181 4.6 41.3 1.0 N A:PRO182 4.7 32.4 1.0 H13 A:DMS609 4.7 64.8 0.8 HB3 A:ASP179 4.8 46.4 1.0 HB2 A:ASP179 4.8 46.4 1.0 O A:HOH922 4.8 47.3 1.0 O A:GLN183 4.9 34.2 1.0 N A:GLN183 4.9 32.6 1.0 HB2 A:ASP181 4.9 46.6 1.0 CA A:PRO182 4.9 32.4 1.0

Calcium binding site 2 out of 3 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 Calcium with other atoms in the Ca 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:Ca602 b:33.2 occ:1.00 O A:VAL210 2.2 36.7 1.0 OD2 A:ASP115 2.3 38.8 1.0 OD1 A:ASP162 2.3 34.8 1.0 O A:VAL205 2.4 36.9 1.0 O A:GLY212 2.4 33.8 1.0 OD1 A:ASN208 2.6 35.7 1.0 OD2 A:ASP162 2.6 34.8 1.0 CG A:ASP162 2.8 37.4 1.0 CG A:ASP115 3.4 38.7 1.0 C A:VAL210 3.4 37.1 1.0 H A:VAL210 3.5 46.6 1.0 HD21 A:ASN208 3.5 44.9 1.0 CG A:ASN208 3.6 38.5 1.0 C A:VAL205 3.6 36.6 1.0 HB A:VAL210 3.6 47.8 1.0 C A:GLY212 3.6 35.6 1.0 HB3 A:ASP115 3.6 45.5 1.0 HA A:ALA206 3.8 44.2 1.0 ND2 A:ASN208 3.9 37.4 1.0 HG12 A:VAL213 4.0 42.0 1.0 H A:ASN208 4.0 47.1 1.0 HA A:VAL213 4.0 38.9 1.0 HB2 A:CYS211 4.0 42.3 0.5 CB A:ASP115 4.1 37.9 1.0 N A:GLY212 4.1 36.0 1.0 CA A:VAL210 4.2 39.6 1.0 N A:VAL210 4.2 38.8 1.0 HB3 A:CYS211 4.2 42.4 0.6 HB1 A:ALA204 4.2 39.5 1.0 HB A:VAL205 4.2 43.0 1.0 C A:CYS211 4.2 36.8 0.5 C A:CYS211 4.2 36.8 0.6 CB A:VAL210 4.3 39.8 1.0 H A:GLY212 4.3 43.2 0.6 H A:GLY212 4.3 43.2 0.5 HG12 A:VAL210 4.4 46.7 1.0 CA A:GLY212 4.4 34.6 1.0 OD1 A:ASP115 4.4 39.7 1.0 CB A:ASP162 4.4 36.4 1.0 N A:ALA206 4.4 36.3 1.0 CA A:ALA206 4.4 36.8 1.0 N A:CYS211 4.5 36.7 0.5 N A:CYS211 4.5 36.7 0.6 HA2 A:GLY212 4.5 41.5 1.0 CA A:VAL205 4.5 34.5 1.0 O A:CYS211 4.5 37.3 0.6 O A:CYS211 4.5 37.3 0.5 HB2 A:ASP115 4.5 45.5 1.0 N A:VAL205 4.5 32.8 1.0 HG12 A:VAL205 4.6 46.0 1.0 HA A:ASP162 4.6 42.5 1.0 N A:VAL213 4.6 34.3 1.0 H A:VAL205 4.6 39.3 1.0 H A:ASN207 4.6 48.0 1.0 O A:HOH841 4.7 30.9 1.0 HB2 A:ASP162 4.7 43.7 1.0 CA A:CYS211 4.7 35.7 0.5 CA A:VAL213 4.7 32.4 1.0 HD22 A:ASN208 4.8 44.9 1.0 CA A:CYS211 4.8 35.6 0.6 HD2 A:PRO116 4.8 48.3 1.0 N A:ASN208 4.8 39.2 1.0 C A:ALA206 4.8 39.4 1.0 CB A:VAL205 4.8 35.9 1.0 HB3 A:ASP162 4.8 43.7 1.0 CG1 A:VAL213 4.8 35.0 1.0 CB A:CYS211 4.8 35.3 0.5 CG1 A:VAL210 4.9 38.9 1.0 CB A:ASN208 4.9 41.1 1.0 N A:ASN207 4.9 40.0 1.0 HG13 A:VAL213 4.9 42.0 1.0 CB A:CYS211 4.9 35.3 0.6 C A:ALA204 5.0 33.9 1.0

Calcium binding site 3 out of 3 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 Calcium with other atoms in the Ca binding site number 3 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:Ca603 b:24.0 occ:1.00 O A:HOH850 2.3 23.2 1.0 OD2 A:ASP301 2.4 23.9 1.0 OE1 A:GLU331 2.4 23.1 1.0 OD1 A:ASP258 2.4 24.8 1.0 O A:HOH936 2.4 23.5 1.0 OE2 A:GLU331 2.5 24.6 1.0 O A:HOH967 2.5 22.7 1.0 CD A:GLU331 2.8 26.4 1.0 CG A:ASP301 3.3 26.2 1.0 HA A:ASP258 3.3 32.4 1.0 H12 A:UYW612 3.4 35.7 1.0 CG A:ASP258 3.5 27.0 1.0 HB2 A:ASP306 3.6 29.0 1.0 HA3 A:GLY294 3.7 30.5 1.0 HB3 A:ASP301 3.9 25.9 1.0 OD1 A:ASP301 3.9 25.4 1.0 HA A:CYS303 3.9 28.5 1.0 H13 A:UYW612 4.1 35.7 1.0 N3 A:UYW612 4.1 29.7 1.0 CA A:ASP258 4.1 27.0 1.0 HB3 A:CYS303 4.2 27.4 1.0 CB A:ASP258 4.2 26.7 1.0 HB3 A:ASP258 4.2 32.0 1.0 CB A:ASP301 4.2 21.6 1.0 H A:GLY296 4.2 30.1 1.0 HA3 A:GLY296 4.2 30.6 1.0 CG A:GLU331 4.3 23.3 1.0 O A:HOH802 4.3 24.9 1.0 OD2 A:ASP258 4.3 25.7 1.0 HB3 A:ASP306 4.4 29.0 1.0 O A:HOH872 4.4 25.8 1.0 CB A:ASP306 4.4 24.2 1.0 O A:SER293 4.6 24.0 1.0 HB2 A:ASP301 4.6 25.9 1.0 OD2 A:ASP306 4.6 23.9 1.0 CA A:GLY294 4.6 25.4 1.0 HG2 A:GLU331 4.7 27.9 1.0 H A:ASN295 4.7 29.1 1.0 HG3 A:GLU331 4.7 27.9 1.0 O A:PRO256 4.7 26.2 1.0 HA2 A:GLY294 4.7 30.5 1.0 CA A:CYS303 4.8 23.8 1.0 O A:GLU257 4.8 26.6 1.0 N A:GLY296 4.9 25.1 1.0 CB A:CYS303 4.9 22.8 1.0 N A:ASP258 4.9 26.7 1.0 HD2 A:PRO256 5.0 31.9 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