Calcium in PDB 7o20: X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 3 (MI300)

All present enzymatic activity of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 3 (MI300):
3.4.21.75;

The structure of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 3 (MI300), PDB code: 7o20 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)	45.72 / 1.80
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	130.316, 130.316, 156.037, 90, 90, 120
R / Rfree (%)	16.2 / 17.6

The structure of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 3 (MI300) also contains other interesting chemical elements:

Chlorine	(Cl)	1 atom
Sodium	(Na)	2 atoms

The binding sites of Calcium atom in the X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 3 (MI300) (pdb code 7o20). 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 3 (MI300), PDB code: 7o20:
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 3 (MI300)


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 3 (MI300) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca604 b:31.6 occ:1.00 O A:HOH860 2.3 36.2 1.0 OD2 A:ASP174 2.3 32.7 1.0 O A:ASP181 2.4 34.0 1.0 O A:HOH875 2.4 36.1 1.0 OD2 A:ASP179 2.4 36.7 1.0 OD1 A:ASP179 2.5 37.9 1.0 O A:HOH1014 2.5 38.5 1.0 CG A:ASP179 2.8 37.8 1.0 HB2 A:ASP174 3.3 40.9 1.0 HB3 A:ASP181 3.3 47.6 1.0 CG A:ASP174 3.3 34.1 1.0 HB3 A:ASP174 3.4 40.9 1.0 CB A:ASP174 3.5 34.0 1.0 C A:ASP181 3.6 33.0 1.0 HB2 A:ASP177 3.7 43.8 1.0 HH21 A:ARG225 3.8 41.6 1.0 H A:ASP181 3.8 41.2 1.0 CB A:ASP181 4.1 39.7 1.0 HD3 A:ARG225 4.2 36.7 1.0 CA A:ASP181 4.2 35.3 1.0 CB A:ASP179 4.3 36.8 1.0 N A:ASP181 4.4 34.3 1.0 HA A:PRO182 4.4 37.8 1.0 NH2 A:ARG225 4.4 34.7 1.0 OD1 A:ASP174 4.5 32.3 1.0 HB3 A:ASP177 4.5 43.8 1.0 H A:GLN183 4.5 37.4 1.0 CB A:ASP177 4.5 36.5 1.0 O A:HOH1018 4.5 44.1 1.0 HH22 A:ARG225 4.6 41.6 1.0 O A:DMS613 4.7 43.8 0.7 OD2 A:ASP177 4.7 41.8 1.0 CG A:ASP181 4.7 42.5 1.0 N A:PRO182 4.7 33.5 1.0 HB2 A:ASP179 4.7 44.2 1.0 HB3 A:ASP179 4.7 44.2 1.0 O A:HOH837 4.8 47.3 1.0 HB2 A:ASP181 4.8 47.6 1.0 N A:GLN183 4.9 31.2 1.0 CA A:PRO182 4.9 31.4 1.0 O A:GLN183 4.9 31.2 1.0

Calcium binding site 2 out of 3 in the X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 3 (MI300)


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 3 (MI300) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca605 b:32.2 occ:1.00 OD2 A:ASP115 2.3 36.5 1.0 O A:VAL210 2.3 36.4 1.0 O A:VAL205 2.3 36.6 1.0 OD1 A:ASP162 2.3 34.5 1.0 O A:GLY212 2.4 33.2 1.0 OD1 A:ASN208 2.5 34.6 1.0 OD2 A:ASP162 2.6 32.5 1.0 CG A:ASP162 2.8 37.3 1.0 CG A:ASP115 3.4 36.5 1.0 C A:VAL210 3.4 36.4 1.0 H A:VAL210 3.5 45.0 1.0 CG A:ASN208 3.5 37.7 1.0 HD21 A:ASN208 3.5 43.2 1.0 C A:VAL205 3.5 35.0 1.0 HB A:VAL210 3.5 46.7 1.0 C A:GLY212 3.6 35.6 1.0 HB3 A:ASP115 3.6 42.8 1.0 HA A:ALA206 3.7 43.0 1.0 HG12 A:VAL213 3.8 44.8 1.0 ND2 A:ASN208 3.9 36.0 1.0 H A:ASN208 3.9 45.9 1.0 HA A:VAL213 4.0 37.1 1.0 CB A:ASP115 4.1 35.7 1.0 HB2 A:CYS211 4.1 42.6 0.6 N A:VAL210 4.2 37.5 1.0 CA A:VAL210 4.2 35.6 1.0 HB1 A:ALA204 4.2 39.5 1.0 N A:GLY212 4.2 35.2 1.0 HB3 A:CYS211 4.3 42.6 0.5 CB A:VAL210 4.3 38.9 1.0 HB A:VAL205 4.3 44.2 1.0 OD1 A:ASP115 4.3 37.1 1.0 C A:CYS211 4.3 37.0 0.5 C A:CYS211 4.3 37.0 0.6 H A:GLY212 4.3 42.3 0.5 H A:GLY212 4.3 42.3 0.5 CB A:ASP162 4.4 34.1 1.0 N A:ALA206 4.4 34.7 1.0 CA A:GLY212 4.4 34.2 1.0 HG12 A:VAL210 4.4 43.5 1.0 CA A:ALA206 4.4 35.8 1.0 CA A:VAL205 4.5 34.2 1.0 N A:CYS211 4.5 36.7 0.6 N A:VAL205 4.5 32.7 1.0 N A:CYS211 4.5 36.7 0.5 HA2 A:GLY212 4.5 41.0 1.0 HG12 A:VAL205 4.5 44.6 1.0 HB2 A:ASP115 4.6 42.8 1.0 H A:VAL205 4.6 39.3 1.0 H A:ASN207 4.6 45.4 1.0 O A:CYS211 4.6 35.9 0.5 HA A:ASP162 4.6 41.3 1.0 N A:VAL213 4.6 31.3 1.0 O A:CYS211 4.6 36.0 0.6 CA A:VAL213 4.7 30.9 1.0 HD22 A:ASN208 4.7 43.2 1.0 CG1 A:VAL213 4.7 37.3 1.0 N A:ASN208 4.7 38.2 1.0 HB2 A:ASP162 4.7 41.0 1.0 O A:HOH897 4.8 31.6 1.0 C A:ALA206 4.8 41.5 1.0 CB A:ASN208 4.8 40.0 1.0 CA A:CYS211 4.8 36.4 0.6 HB3 A:ASP162 4.8 41.0 1.0 HD2 A:PRO116 4.8 47.3 1.0 CB A:VAL205 4.8 36.8 1.0 CA A:CYS211 4.8 36.4 0.5 HG13 A:VAL213 4.8 44.8 1.0 N A:ASN207 4.8 37.8 1.0 CB A:CYS211 4.9 35.5 0.6 CG1 A:VAL210 4.9 36.2 1.0 C A:ALA204 4.9 32.0 1.0

Calcium binding site 3 out of 3 in the X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 3 (MI300)


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 3 (MI300) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca606 b:23.5 occ:1.00 OD1 A:ASP258 2.3 23.4 1.0 OE1 A:GLU331 2.4 23.6 1.0 O A:HOH788 2.4 22.6 1.0 OD2 A:ASP301 2.4 22.8 1.0 OE2 A:GLU331 2.5 23.4 1.0 O A:HOH895 2.5 23.4 1.0 O A:HOH931 2.6 22.5 1.0 CD A:GLU331 2.7 23.3 1.0 CG A:ASP301 3.3 24.0 1.0 HA A:ASP258 3.4 32.2 1.0 CG A:ASP258 3.4 26.5 1.0 HB2 A:ASP306 3.6 29.5 1.0 HA3 A:GLY294 3.7 30.3 1.0 HAG A:UYT602 3.7 31.8 0.7 HB3 A:ASP301 3.9 28.1 1.0 HA A:CYS303 3.9 27.2 1.0 HAO A:UYT602 3.9 31.8 0.7 OD1 A:ASP301 3.9 24.3 1.0 NAG A:UYT602 4.1 26.5 0.7 H A:GLY296 4.2 30.1 1.0 HB3 A:CYS303 4.2 28.7 1.0 CB A:ASP301 4.2 23.4 1.0 CB A:ASP258 4.2 26.1 1.0 CA A:ASP258 4.2 26.8 1.0 OD2 A:ASP258 4.2 25.1 1.0 HB3 A:ASP258 4.2 31.4 1.0 HA3 A:GLY296 4.3 30.9 1.0 CG A:GLU331 4.3 23.6 1.0 O A:HOH826 4.4 25.0 1.0 HB3 A:ASP306 4.4 29.5 1.0 O A:HOH874 4.4 24.8 1.0 CB A:ASP306 4.4 24.6 1.0 OD2 A:ASP306 4.5 24.2 1.0 CA A:GLY294 4.6 25.2 1.0 H A:ASN295 4.6 31.5 1.0 HB2 A:ASP301 4.6 28.1 1.0 O A:SER293 4.6 23.2 1.0 HA2 A:GLY294 4.6 30.3 1.0 HG2 A:GLU331 4.6 28.3 1.0 HG3 A:GLU331 4.7 28.3 1.0 CA A:CYS303 4.7 22.6 1.0 O A:GLU257 4.8 26.8 0.5 O A:GLU257 4.8 26.8 0.5 N A:GLY296 4.8 25.1 1.0 CB A:CYS303 4.9 23.9 1.0 O A:PRO256 5.0 26.2 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