Calcium in PDB 7qxy: X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 3

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

The structure of X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 3, PDB code: 7qxy was solved by S.O.Dahms, H.Brandstetter, A.Pautsch, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	114.03 / 1.48
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	131.672, 131.672, 155.354, 90, 90, 120
R / Rfree (%)	17.1 / 18.2

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

Chlorine	(Cl)	3 atoms
Sodium	(Na)	4 atoms

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


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 Dichlorophenylpyridine- Based Inhibitor 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca601 b:21.2 occ:1.00 OD2 A:ASP174 2.3 21.3 1.0 O A:HOH953 2.3 25.3 1.0 O A:HOH832 2.4 23.9 1.0 O A:HOH1199 2.4 28.1 1.0 O A:ASP181 2.4 19.9 1.0 OD1 A:ASP179 2.5 26.4 1.0 OD2 A:ASP179 2.6 28.1 1.0 CG A:ASP179 2.9 26.7 1.0 HB3 A:ASP181 3.2 31.4 0.0 CG A:ASP174 3.3 21.2 1.0 HB2 A:ASP174 3.3 23.9 0.0 HB3 A:ASP174 3.5 24.2 0.0 CB A:ASP174 3.6 18.2 1.0 HB2 A:ASP177 3.6 33.6 0.0 C A:ASP181 3.6 20.1 1.0 HH21 A:ARG225 3.9 26.6 0.0 H A:ASP181 3.9 29.9 0.0 HD3 A:ARG225 4.1 21.9 0.0 CB A:ASP181 4.1 23.4 1.0 CA A:ASP181 4.2 21.7 1.0 H A:GLN183 4.3 24.5 0.0 HA A:PRO182 4.4 23.6 0.0 CB A:ASP179 4.4 23.3 1.0 OD1 A:ASP174 4.4 21.1 1.0 N A:ASP181 4.5 22.4 1.0 CB A:ASP177 4.5 25.8 1.0 HB3 A:ASP177 4.5 34.2 0.0 NH2 A:ARG225 4.6 20.5 1.0 OD2 A:ASP177 4.6 37.0 1.0 CG A:ASP181 4.6 28.1 1.0 O A:HOH1328 4.7 49.8 1.0 N A:PRO182 4.7 18.9 1.0 HB2 A:ASP179 4.8 31.7 0.0 HH22 A:ARG225 4.8 26.8 0.0 HB3 A:ASP179 4.8 31.6 0.0 N A:GLN183 4.9 18.4 1.0 O A:HOH789 4.9 37.4 1.0 CA A:PRO182 4.9 18.2 1.0 O A:GLN183 4.9 19.4 1.0 HB2 A:ASP181 4.9 31.7 0.0 HB3 A:GLN183 5.0 27.5 0.0 OD1 A:ASP181 5.0 26.6 1.0

Calcium binding site 2 out of 3 in the X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 3


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 Dichlorophenylpyridine- Based Inhibitor 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca602 b:19.3 occ:1.00 OD2 A:ASP115 2.3 23.7 1.0 O A:VAL210 2.3 21.4 1.0 OD1 A:ASP162 2.3 21.9 1.0 O A:VAL205 2.3 21.1 1.0 O A:GLY212 2.4 19.0 1.0 OD1 A:ASN208 2.5 23.1 1.0 OD2 A:ASP162 2.5 22.5 1.0 CG A:ASP162 2.8 22.2 1.0 H A:VAL210 3.4 32.2 0.0 CG A:ASP115 3.5 23.3 1.0 HD21 A:ASN208 3.5 32.0 0.0 C A:VAL210 3.5 22.3 1.0 HB A:VAL210 3.5 32.7 0.0 C A:VAL205 3.5 20.6 1.0 CG A:ASN208 3.5 24.4 1.0 C A:GLY212 3.6 19.0 1.0 HB3 A:ASP115 3.7 30.5 0.0 HA A:ALA206 3.7 29.7 0.0 HG12 A:VAL213 3.7 27.3 0.0 HB2 A:CYS211 3.8 34.0 0.0 H A:ASN208 3.9 34.6 0.0 ND2 A:ASN208 3.9 23.6 1.0 HA A:VAL213 4.0 24.4 0.0 HB1 A:ALA204 4.1 23.1 0.0 CB A:ASP115 4.1 22.4 1.0 N A:GLY212 4.2 20.1 1.0 HB A:VAL205 4.2 28.6 0.0 N A:VAL210 4.2 23.4 1.0 CA A:VAL210 4.2 22.9 1.0 C A:CYS211 4.3 21.4 1.0 CB A:ASP162 4.3 21.2 1.0 CB A:VAL210 4.3 24.1 1.0 H A:GLY212 4.4 26.4 0.0 HG12 A:VAL210 4.4 32.6 0.0 CA A:GLY212 4.4 19.3 1.0 OD1 A:ASP115 4.4 24.0 1.0 N A:ALA206 4.4 20.8 1.0 N A:VAL205 4.4 18.7 1.0 CA A:ALA206 4.4 21.8 1.0 CA A:VAL205 4.4 19.4 1.0 H A:VAL205 4.5 25.1 0.0 N A:CYS211 4.5 21.9 1.0 HG12 A:VAL205 4.5 30.3 0.0 O A:CYS211 4.6 21.4 1.0 N A:VAL213 4.6 18.1 1.0 HA A:ASP162 4.6 28.5 0.0 HA2 A:GLY212 4.6 26.0 0.0 HB2 A:ASP115 4.7 30.5 0.0 CB A:CYS211 4.7 26.1 1.0 HB2 A:ASP162 4.7 28.2 0.0 CA A:CYS211 4.7 22.5 1.0 O A:HOH1013 4.7 21.3 1.0 CA A:VAL213 4.7 18.3 1.0 HB3 A:ASP162 4.8 27.8 0.0 H A:ASN207 4.8 33.3 0.0 CB A:VAL205 4.8 21.0 1.0 CG1 A:VAL213 4.8 20.1 1.0 N A:ASN208 4.8 25.1 1.0 C A:ALA204 4.8 18.2 1.0 C A:ALA206 4.8 23.6 1.0 CB A:ASN208 4.9 24.5 1.0 HD2 A:PRO116 4.9 33.5 0.0 HD22 A:ASN208 4.9 32.5 0.0 CB A:ALA204 5.0 17.5 1.0 CG1 A:VAL210 5.0 24.6 1.0 HB3 A:ALA204 5.0 22.9 0.0

Calcium binding site 3 out of 3 in the X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 3


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 Dichlorophenylpyridine- Based Inhibitor 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca603 b:12.3 occ:1.00 O A:HOH879 2.3 14.9 1.0 OD2 A:ASP301 2.3 14.2 1.0 OD1 A:ASP258 2.4 15.9 1.0 OE2 A:GLU331 2.4 12.8 1.0 O A:HOH1076 2.4 14.2 1.0 O A:HOH969 2.4 14.5 1.0 OE1 A:GLU331 2.5 13.7 1.0 CD A:GLU331 2.8 13.8 1.0 HA A:ASP258 3.2 17.6 0.0 CG A:ASP301 3.3 15.9 1.0 CG A:ASP258 3.4 16.3 1.0 HB2 A:ASP306 3.5 14.9 0.0 HA3 A:GLY294 3.6 14.5 0.0 HA A:CYS303 3.7 17.1 0.0 HB3 A:ASP301 3.8 15.0 0.0 OD1 A:ASP301 3.9 16.1 1.0 CA A:ASP258 4.1 15.5 1.0 CB A:ASP301 4.2 13.3 1.0 CB A:ASP258 4.2 16.5 1.0 HB3 A:ASP258 4.2 18.8 0.0 H A:GLY296 4.2 14.2 0.0 HB3 A:CYS303 4.2 18.6 0.0 HA3 A:GLY296 4.2 15.2 0.0 OD2 A:ASP258 4.3 17.0 1.0 O A:HOH911 4.3 15.0 1.0 CG A:GLU331 4.3 12.6 1.0 HB3 A:ASP306 4.4 14.8 0.0 CB A:ASP306 4.4 13.6 1.0 O A:SER293 4.5 14.3 1.0 O A:HOH1008 4.5 18.2 1.0 OD2 A:ASP306 4.5 17.8 1.0 CA A:GLY294 4.6 13.2 1.0 HB2 A:ASP301 4.6 15.2 0.0 HG2 A:GLU331 4.7 14.1 0.0 H A:ASN295 4.7 13.5 0.0 HA2 A:GLY294 4.7 14.5 0.0 CA A:CYS303 4.7 15.3 1.0 O A:GLU257 4.7 15.2 1.0 HG3 A:GLU331 4.8 14.0 0.0 O A:PRO256 4.9 15.0 1.0 N A:GLY296 5.0 12.7 1.0 N A:ASP258 5.0 15.2 1.0 CB A:CYS303 5.0 16.6 1.0

S.O.Dahms, G.Schnapp, M.Winter, F.H.Buttner, M.Schleputz, C.Gnamm, A.Pautsch, H.Brandstetter. Dichlorophenylpyridine-Based Molecules Inhibit Furin Through An Induced-Fit Mechanism. Acs Chem.Biol. V. 17 816 2022.
ISSN: ESSN 1554-8937
PubMed: 35377598
DOI: 10.1021/ACSCHEMBIO.2C00103