Calcium in PDB 7qy0: X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 1

All present enzymatic activity of X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 1:
3.4.21.75;

The structure of X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 1, PDB code: 7qy0 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)	34.09 / 1.54
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	131.447, 131.447, 155.329, 90, 90, 120
R / Rfree (%)	14.9 / 17.3

The structure of X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 1 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 1 (pdb code 7qy0). 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 1, PDB code: 7qy0:
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 1


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 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca602 b:26.4 occ:1.00 OD2 A:ASP174 2.3 25.0 1.0 O A:HOH894 2.4 28.3 1.0 O A:HOH1087 2.4 33.9 1.0 OD1 A:ASP179 2.4 27.0 1.0 O A:ASP181 2.5 25.2 1.0 O A:HOH875 2.5 27.8 1.0 OD2 A:ASP179 2.5 28.6 1.0 CG A:ASP179 2.8 27.6 1.0 CG A:ASP174 3.3 23.6 1.0 HB3 A:ASP181 3.3 33.7 1.0 HB2 A:ASP174 3.3 28.4 1.0 HB3 A:ASP174 3.4 28.4 1.0 CB A:ASP174 3.6 23.7 1.0 C A:ASP181 3.6 26.6 1.0 HB2 A:ASP177 3.7 33.0 1.0 HH11 A:ARG225 3.8 31.1 1.0 H A:ASP181 3.8 32.5 1.0 H13 A:DMS614 4.0 78.0 1.0 HD3 A:ARG225 4.1 26.8 1.0 CB A:ASP181 4.1 28.1 1.0 CA A:ASP181 4.3 27.0 1.0 CB A:ASP179 4.3 26.9 1.0 HA A:PRO182 4.4 29.5 1.0 N A:ASP181 4.4 27.1 1.0 OD1 A:ASP174 4.4 25.2 1.0 NH1 A:ARG225 4.4 25.9 1.0 HB3 A:ASP177 4.5 33.0 1.0 CB A:ASP177 4.5 27.5 1.0 H A:GLN183 4.6 28.5 1.0 HH12 A:ARG225 4.6 31.1 1.0 O A:HOH851 4.7 42.4 1.0 CG A:ASP181 4.7 29.4 1.0 HB2 A:ASP179 4.7 32.2 1.0 N A:PRO182 4.7 24.7 1.0 OD2 A:ASP177 4.7 31.6 1.0 HB3 A:ASP179 4.7 32.2 1.0 HB2 A:ASP181 4.9 33.7 1.0 O A:HOH874 4.9 41.1 1.0 CA A:PRO182 4.9 24.6 1.0 O A:GLN183 5.0 23.4 1.0 N A:GLN183 5.0 23.8 1.0 C1 A:DMS614 5.0 65.0 1.0 CD A:ARG225 5.0 22.3 1.0

Calcium binding site 2 out of 3 in the X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 1


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 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca603 b:25.8 occ:1.00 O A:VAL205 2.3 26.1 1.0 OD2 A:ASP115 2.3 27.4 1.0 O A:VAL210 2.3 25.6 1.0 O A:GLY212 2.4 25.0 1.0 OD1 A:ASP162 2.4 25.3 1.0 OD1 A:ASN208 2.5 27.9 1.0 OD2 A:ASP162 2.6 24.9 1.0 CG A:ASP162 2.9 24.4 1.0 CG A:ASP115 3.5 27.6 1.0 C A:VAL205 3.5 25.3 1.0 C A:VAL210 3.5 26.4 1.0 H A:VAL210 3.5 33.1 1.0 CG A:ASN208 3.5 27.7 1.0 C A:GLY212 3.6 23.5 1.0 HD21 A:ASN208 3.6 33.9 1.0 HB A:VAL210 3.6 34.5 1.0 HB3 A:ASP115 3.6 32.9 1.0 HA A:ALA206 3.7 31.9 1.0 HG12 A:VAL213 3.9 30.4 1.0 ND2 A:ASN208 4.0 28.2 1.0 HA A:VAL213 4.0 28.4 1.0 H A:ASN208 4.0 35.4 1.0 HB2 A:CYS211 4.1 31.1 0.5 CB A:ASP115 4.1 27.4 1.0 N A:GLY212 4.1 24.0 1.0 HB1 A:ALA204 4.2 28.5 1.0 HB3 A:CYS211 4.2 31.6 0.5 HB A:VAL205 4.2 31.7 1.0 N A:VAL210 4.2 27.6 1.0 CA A:VAL210 4.2 27.4 1.0 C A:CYS211 4.3 25.1 0.5 C A:CYS211 4.3 25.2 0.5 H A:GLY212 4.3 28.8 0.5 H A:GLY212 4.3 28.8 0.5 CB A:VAL210 4.3 28.8 1.0 CA A:GLY212 4.3 23.2 1.0 N A:ALA206 4.4 25.9 1.0 CB A:ASP162 4.4 24.8 1.0 HG12 A:VAL210 4.4 35.1 1.0 OD1 A:ASP115 4.4 28.4 1.0 CA A:ALA206 4.4 26.6 1.0 CA A:VAL205 4.4 24.9 1.0 N A:VAL205 4.4 23.7 1.0 H A:VAL205 4.5 28.4 1.0 HA2 A:GLY212 4.5 27.9 1.0 H A:ASN207 4.5 33.4 1.0 N A:CYS211 4.5 25.8 0.5 N A:CYS211 4.6 25.9 0.5 HG12 A:VAL205 4.6 33.6 1.0 O A:CYS211 4.6 25.6 0.5 HB2 A:ASP115 4.6 32.9 1.0 O A:CYS211 4.6 25.8 0.5 N A:VAL213 4.6 23.7 1.0 HA A:ASP162 4.6 30.0 1.0 O A:HOH944 4.7 24.1 1.0 CA A:VAL213 4.7 23.7 1.0 HB2 A:ASP162 4.8 29.8 1.0 CB A:VAL205 4.8 26.4 1.0 CA A:CYS211 4.8 25.2 0.5 CG1 A:VAL213 4.8 25.3 1.0 N A:ASN208 4.8 29.5 1.0 HD22 A:ASN208 4.8 33.9 1.0 C A:ALA206 4.8 27.2 1.0 CA A:CYS211 4.8 25.4 0.5 HB3 A:ASP162 4.8 29.8 1.0 N A:ASN207 4.8 27.8 1.0 HD2 A:PRO116 4.9 34.0 1.0 CB A:ASN208 4.9 27.7 1.0 CB A:CYS211 4.9 25.9 0.5 HG13 A:VAL213 4.9 30.4 1.0 CG1 A:VAL210 4.9 29.2 1.0 C A:ALA204 4.9 23.4 1.0 CB A:CYS211 5.0 26.3 0.5 HB3 A:ALA204 5.0 28.5 1.0 CB A:ALA204 5.0 23.7 1.0

Calcium binding site 3 out of 3 in the X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 1


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 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca604 b:19.0 occ:1.00 OD2 A:ASP301 2.3 17.7 1.0 OD1 A:ASP258 2.4 17.8 1.0 O A:HOH790 2.4 18.2 1.0 OE1 A:GLU331 2.4 17.9 1.0 OE2 A:GLU331 2.5 17.6 1.0 O A:HOH1002 2.5 18.8 1.0 O A:HOH945 2.5 18.0 1.0 CD A:GLU331 2.8 17.8 1.0 CG A:ASP301 3.2 18.4 1.0 HA A:ASP258 3.3 23.5 1.0 CG A:ASP258 3.4 18.2 1.0 HB2 A:ASP306 3.6 22.0 1.0 HA3 A:GLY294 3.7 21.6 1.0 HA A:CYS303 3.9 22.8 1.0 OD1 A:ASP301 3.9 19.3 1.0 HB3 A:ASP301 3.9 22.2 1.0 HB3 A:CYS303 4.1 23.6 1.0 CA A:ASP258 4.1 19.6 1.0 CB A:ASP301 4.2 18.5 1.0 CB A:ASP258 4.2 19.7 1.0 HB3 A:ASP258 4.2 23.7 1.0 OD2 A:ASP258 4.2 19.6 1.0 CG A:GLU331 4.3 17.8 1.0 H A:GLY296 4.3 22.6 1.0 O A:HOH753 4.3 25.7 1.0 O A:HOH855 4.4 18.0 1.0 HA3 A:GLY296 4.4 22.8 1.0 O A:HOH935 4.4 19.1 1.0 HB3 A:ASP306 4.4 22.0 1.0 CB A:ASP306 4.4 18.3 1.0 O A:SER293 4.5 18.6 1.0 OD2 A:ASP306 4.5 18.9 1.0 NA A:NA608 4.5 27.1 0.9 HB2 A:ASP301 4.6 22.2 1.0 CA A:GLY294 4.6 18.0 1.0 HA2 A:GLY294 4.6 21.6 1.0 HG2 A:GLU331 4.7 21.4 1.0 O A:GLU257 4.7 19.4 0.5 O A:GLU257 4.7 20.8 0.5 HG3 A:GLU331 4.7 21.4 1.0 CA A:CYS303 4.7 19.0 1.0 H A:ASN295 4.8 22.0 1.0 CB A:CYS303 4.8 19.7 1.0 N A:ASP258 4.9 19.4 1.0 O A:PRO256 4.9 18.9 1.0 N A:GLY296 5.0 18.8 1.0 HB2 A:CYS303 5.0 23.6 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