Calcium in PDB 7qy1: X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 4

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

The structure of X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 4, PDB code: 7qy1 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)	36.73 / 1.45
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	131.191, 131.191, 155.28, 90, 90, 120
R / Rfree (%)	15 / 17.5

The structure of X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 4 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 4 (pdb code 7qy1). 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 4, PDB code: 7qy1:
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 4


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 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca602 b:25.1 occ:1.00 OD2 A:ASP174 2.3 23.8 1.0 O A:HOH1084 2.4 30.1 1.0 O A:HOH898 2.4 27.0 1.0 OD1 A:ASP179 2.4 27.0 1.0 O A:ASP181 2.4 23.7 1.0 O A:HOH813 2.5 27.2 1.0 OD2 A:ASP179 2.5 27.0 1.0 CG A:ASP179 2.8 26.8 1.0 HB3 A:ASP181 3.2 30.7 1.0 HB2 A:ASP174 3.3 27.0 1.0 CG A:ASP174 3.3 23.5 1.0 HB3 A:ASP174 3.5 27.0 1.0 CB A:ASP174 3.6 22.5 1.0 C A:ASP181 3.6 23.8 1.0 HB2 A:ASP177 3.7 32.4 1.0 H A:ASP181 3.8 30.0 1.0 HH11 A:ARG225 3.9 30.2 1.0 H13 A:DMS614 4.0 77.0 1.0 CB A:ASP181 4.1 25.6 1.0 HD3 A:ARG225 4.1 25.5 1.0 CA A:ASP181 4.3 24.2 1.0 HA A:PRO182 4.4 26.2 1.0 CB A:ASP179 4.4 26.1 1.0 N A:ASP181 4.4 25.0 1.0 NH1 A:ARG225 4.5 25.1 1.0 OD1 A:ASP174 4.5 23.5 1.0 H A:GLN183 4.5 26.9 1.0 CB A:ASP177 4.5 27.0 1.0 HB3 A:ASP177 4.6 32.4 1.0 O A:HOH808 4.6 44.2 1.0 CG A:ASP181 4.6 28.3 1.0 HH12 A:ARG225 4.7 30.2 1.0 OD2 A:ASP177 4.7 30.6 1.0 N A:PRO182 4.7 23.3 1.0 HB2 A:ASP179 4.7 31.4 1.0 HB2 A:ASP181 4.8 30.7 1.0 HB3 A:ASP179 4.8 31.4 1.0 CA A:PRO182 4.9 21.9 1.0 O A:GLN183 4.9 23.1 1.0 N A:GLN183 4.9 22.4 1.0 O A:HOH880 5.0 45.2 1.0 C1 A:DMS614 5.0 64.2 1.0 CD A:ARG225 5.0 21.3 1.0 OD1 A:ASP181 5.0 27.1 1.0

Calcium binding site 2 out of 3 in the X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 4


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 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca603 b:24.4 occ:1.00 OD2 A:ASP115 2.3 25.3 1.0 O A:VAL210 2.3 23.9 1.0 O A:VAL205 2.3 25.5 1.0 O A:GLY212 2.3 24.4 1.0 OD1 A:ASP162 2.4 26.1 1.0 OD1 A:ASN208 2.5 25.8 1.0 OD2 A:ASP162 2.6 23.5 1.0 CG A:ASP162 2.9 24.3 1.0 CG A:ASP115 3.4 25.1 1.0 C A:VAL210 3.5 24.1 1.0 HD21 A:ASN208 3.5 32.3 1.0 H A:VAL210 3.5 32.2 1.0 CG A:ASN208 3.5 25.8 1.0 C A:VAL205 3.5 23.9 1.0 C A:GLY212 3.6 22.8 1.0 HB A:VAL210 3.6 34.5 1.0 HB3 A:ASP115 3.6 30.6 1.0 HA A:ALA206 3.8 30.9 1.0 ND2 A:ASN208 3.9 26.9 1.0 HG12 A:VAL213 3.9 30.7 1.0 HA A:VAL213 4.0 26.9 1.0 H A:ASN208 4.0 34.2 1.0 CB A:ASP115 4.1 25.5 1.0 HB2 A:CYS211 4.1 28.2 0.6 HB1 A:ALA204 4.1 27.4 1.0 N A:GLY212 4.1 22.1 1.0 HB A:VAL205 4.2 29.2 1.0 N A:VAL210 4.2 26.8 1.0 CA A:VAL210 4.2 26.4 1.0 C A:CYS211 4.3 23.8 0.6 HB3 A:CYS211 4.3 28.4 0.5 C A:CYS211 4.3 23.8 0.5 CA A:GLY212 4.3 22.5 1.0 H A:GLY212 4.3 26.6 0.5 H A:GLY212 4.3 26.6 0.6 CB A:VAL210 4.3 28.7 1.0 OD1 A:ASP115 4.4 25.7 1.0 CB A:ASP162 4.4 24.6 1.0 N A:ALA206 4.4 23.6 1.0 HG12 A:VAL210 4.4 36.4 1.0 CA A:ALA206 4.4 25.8 1.0 HA2 A:GLY212 4.4 27.0 1.0 N A:VAL205 4.5 22.8 1.0 CA A:VAL205 4.5 22.9 1.0 HG12 A:VAL205 4.5 31.7 1.0 H A:VAL205 4.5 27.4 1.0 N A:CYS211 4.5 24.4 0.6 N A:CYS211 4.5 24.4 0.5 HB2 A:ASP115 4.5 30.6 1.0 O A:CYS211 4.6 24.3 0.5 O A:CYS211 4.6 24.4 0.6 N A:VAL213 4.6 23.2 1.0 H A:ASN207 4.6 31.3 1.0 HA A:ASP162 4.6 29.0 1.0 O A:HOH956 4.7 23.7 1.0 CA A:VAL213 4.7 22.4 1.0 HD22 A:ASN208 4.7 32.3 1.0 CA A:CYS211 4.8 23.7 0.6 CB A:VAL205 4.8 24.3 1.0 HB2 A:ASP162 4.8 29.5 1.0 CA A:CYS211 4.8 23.8 0.5 N A:ASN208 4.8 28.5 1.0 CG1 A:VAL213 4.8 25.6 1.0 C A:ALA206 4.8 26.4 1.0 HB3 A:ASP162 4.8 29.5 1.0 CB A:ASN208 4.9 27.5 1.0 HD2 A:PRO116 4.9 32.7 1.0 N A:ASN207 4.9 26.1 1.0 CB A:CYS211 4.9 23.5 0.6 C A:ALA204 4.9 22.5 1.0 CG1 A:VAL210 5.0 30.3 1.0 HG13 A:VAL213 5.0 30.7 1.0 CB A:ALA204 5.0 22.8 1.0

Calcium binding site 3 out of 3 in the X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 4


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 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca604 b:17.2 occ:1.00 OD1 A:ASP258 2.3 17.4 1.0 OD2 A:ASP301 2.3 16.9 1.0 O A:HOH789 2.4 18.3 1.0 OE1 A:GLU331 2.4 17.2 1.0 O A:HOH921 2.5 17.1 1.0 O A:HOH966 2.5 18.2 1.0 OE2 A:GLU331 2.5 16.9 1.0 CD A:GLU331 2.8 17.4 1.0 CG A:ASP301 3.2 17.3 1.0 HA A:ASP258 3.3 23.9 1.0 CG A:ASP258 3.4 16.8 1.0 HB2 A:ASP306 3.6 20.7 1.0 HA3 A:GLY294 3.7 21.6 1.0 OD1 A:ASP301 3.8 17.6 1.0 HA A:CYS303 3.8 21.3 1.0 HB3 A:ASP301 3.9 20.6 1.0 HB3 A:CYS303 4.1 21.7 1.0 CA A:ASP258 4.1 19.9 1.0 CB A:ASP258 4.1 20.6 1.0 HB3 A:ASP258 4.2 24.7 1.0 CB A:ASP301 4.2 17.2 1.0 OD2 A:ASP258 4.2 18.9 1.0 H A:GLY296 4.3 19.9 1.0 O A:HOH817 4.3 21.7 1.0 O A:HOH939 4.3 18.9 1.0 CG A:GLU331 4.3 18.3 1.0 O A:HOH803 4.3 18.1 1.0 HA3 A:GLY296 4.4 21.4 1.0 CB A:ASP306 4.4 17.2 1.0 HB3 A:ASP306 4.4 20.7 1.0 O A:SER293 4.5 18.6 1.0 OD2 A:ASP306 4.5 17.5 1.0 NA A:NA608 4.6 20.9 0.9 CA A:GLY294 4.6 18.0 1.0 HB2 A:ASP301 4.6 20.6 1.0 HA2 A:GLY294 4.7 21.6 1.0 HG2 A:GLU331 4.7 22.0 1.0 O A:GLU257 4.7 19.6 0.5 H A:ASN295 4.7 20.6 1.0 CA A:CYS303 4.7 17.8 1.0 O A:GLU257 4.7 19.8 0.5 HG3 A:GLU331 4.8 22.0 1.0 CB A:CYS303 4.8 18.1 1.0 N A:ASP258 4.9 19.5 1.0 O A:PRO256 4.9 16.9 1.0 N A:GLY296 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