Calcium in PDB 7qy2: X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 2

All present enzymatic activity of X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 2:
3.4.21.75;

The structure of X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 2, PDB code: 7qy2 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)	45.89 / 1.55
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	131.369, 131.369, 155.336, 90, 90, 120
R / Rfree (%)	16.5 / 18.8

The structure of X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 2 also contains other interesting chemical elements:

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

The binding sites of Calcium atom in the X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 2 (pdb code 7qy2). 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 2, PDB code: 7qy2:
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 2


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 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca602 b:27.1 occ:1.00 OD2 A:ASP174 2.3 25.2 1.0 O A:HOH919 2.3 28.0 1.0 OD1 A:ASP179 2.4 30.7 1.0 O A:HOH1085 2.5 33.1 1.0 O A:ASP181 2.5 26.7 1.0 O A:HOH810 2.5 26.5 1.0 OD2 A:ASP179 2.6 29.5 1.0 CG A:ASP179 2.9 29.9 1.0 HB3 A:ASP181 3.2 35.3 1.0 CG A:ASP174 3.3 24.1 1.0 HB2 A:ASP174 3.3 28.8 1.0 HB3 A:ASP174 3.5 28.8 1.0 CB A:ASP174 3.6 24.0 1.0 C A:ASP181 3.6 26.5 1.0 HB2 A:ASP177 3.7 32.6 1.0 H A:ASP181 3.8 33.1 1.0 HH11 A:ARG225 3.8 29.6 1.0 H13 A:DMS614 4.0 83.0 1.0 CB A:ASP181 4.1 29.4 1.0 HD3 A:ARG225 4.1 27.7 1.0 CA A:ASP181 4.2 27.3 1.0 HA A:PRO182 4.4 29.3 1.0 N A:ASP181 4.4 27.6 1.0 CB A:ASP179 4.4 29.6 1.0 OD1 A:ASP174 4.4 24.1 1.0 NH1 A:ARG225 4.5 24.7 1.0 HB3 A:ASP177 4.5 32.6 1.0 CB A:ASP177 4.5 27.2 1.0 H A:GLN183 4.6 29.6 1.0 O A:HOH834 4.6 48.2 1.0 CG A:ASP181 4.6 30.2 1.0 HH12 A:ARG225 4.6 29.6 1.0 OD2 A:ASP177 4.7 31.2 1.0 N A:PRO182 4.7 25.4 1.0 HB2 A:ASP179 4.7 35.5 1.0 HB3 A:ASP179 4.8 35.5 1.0 HB2 A:ASP181 4.8 35.3 1.0 CA A:PRO182 4.9 24.4 1.0 O A:GLN183 4.9 24.0 1.0 N A:GLN183 5.0 24.7 1.0 C1 A:DMS614 5.0 69.2 1.0 CD A:ARG225 5.0 23.1 1.0

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


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 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca603 b:26.6 occ:1.00 O A:VAL210 2.3 25.1 1.0 OD2 A:ASP115 2.3 27.4 1.0 O A:VAL205 2.3 25.3 1.0 O A:GLY212 2.4 26.7 1.0 OD1 A:ASP162 2.4 26.9 1.0 OD1 A:ASN208 2.6 28.9 1.0 OD2 A:ASP162 2.6 26.2 1.0 CG A:ASP162 2.9 26.8 1.0 CG A:ASP115 3.4 27.6 1.0 C A:VAL210 3.5 26.2 1.0 H A:VAL210 3.5 34.8 1.0 C A:VAL205 3.5 25.7 1.0 HD21 A:ASN208 3.6 35.5 1.0 CG A:ASN208 3.6 29.3 1.0 C A:GLY212 3.6 25.8 1.0 HB A:VAL210 3.6 36.3 1.0 HB3 A:ASP115 3.6 33.2 1.0 HA A:ALA206 3.8 32.1 1.0 HG12 A:VAL213 3.9 32.6 1.0 ND2 A:ASN208 3.9 29.6 1.0 HA A:VAL213 4.0 29.9 1.0 H A:ASN208 4.0 37.0 1.0 CB A:ASP115 4.1 27.7 1.0 HB2 A:CYS211 4.1 33.0 0.5 N A:GLY212 4.2 25.3 1.0 HB1 A:ALA204 4.2 30.5 1.0 HB A:VAL205 4.2 32.6 1.0 N A:VAL210 4.2 29.0 1.0 CA A:VAL210 4.2 28.1 1.0 HB3 A:CYS211 4.2 31.1 0.5 C A:CYS211 4.3 25.2 0.5 C A:CYS211 4.3 25.4 0.5 CB A:VAL210 4.3 30.2 1.0 CA A:GLY212 4.3 25.5 1.0 H A:GLY212 4.3 30.3 0.5 H A:GLY212 4.3 30.3 0.5 OD1 A:ASP115 4.4 28.1 1.0 N A:ALA206 4.4 26.6 1.0 CB A:ASP162 4.4 27.2 1.0 CA A:ALA206 4.4 26.7 1.0 HG12 A:VAL210 4.5 37.4 1.0 CA A:VAL205 4.5 25.9 1.0 HA2 A:GLY212 4.5 30.6 1.0 N A:VAL205 4.5 25.8 1.0 H A:VAL205 4.5 30.9 1.0 N A:CYS211 4.5 25.9 0.5 N A:CYS211 4.5 25.5 0.5 HB2 A:ASP115 4.5 33.2 1.0 O A:CYS211 4.5 25.0 0.5 H A:ASN207 4.6 35.5 1.0 O A:CYS211 4.6 25.1 0.5 HG12 A:VAL205 4.6 32.9 1.0 N A:VAL213 4.6 24.5 1.0 HA A:ASP162 4.6 31.4 1.0 O A:HOH949 4.7 24.3 1.0 CA A:VAL213 4.7 24.9 1.0 HB2 A:ASP162 4.8 32.7 1.0 CB A:VAL205 4.8 27.2 1.0 CA A:CYS211 4.8 25.8 0.5 CG1 A:VAL213 4.8 27.2 1.0 HD22 A:ASN208 4.8 35.5 1.0 N A:ASN208 4.8 30.8 1.0 CA A:CYS211 4.8 25.1 0.5 C A:ALA206 4.8 28.5 1.0 HB3 A:ASP162 4.8 32.7 1.0 N A:ASN207 4.9 29.6 1.0 HD2 A:PRO116 4.9 35.0 1.0 CB A:ASN208 4.9 29.9 1.0 CB A:CYS211 4.9 27.5 0.5 C A:ALA204 4.9 25.5 1.0 HG13 A:VAL213 5.0 32.6 1.0 CG1 A:VAL210 5.0 31.2 1.0 HB3 A:ALA204 5.0 30.5 1.0 CB A:CYS211 5.0 25.9 0.5 CB A:ALA204 5.0 25.4 1.0

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


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 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca604 b:18.6 occ:1.00 OD1 A:ASP258 2.3 19.9 1.0 OD2 A:ASP301 2.3 18.8 1.0 O A:HOH808 2.4 18.2 1.0 O A:HOH916 2.4 17.9 1.0 OE1 A:GLU331 2.5 19.3 1.0 OE2 A:GLU331 2.5 19.3 1.0 O A:HOH990 2.5 20.0 1.0 CD A:GLU331 2.8 19.5 1.0 CG A:ASP301 3.2 19.2 1.0 HA A:ASP258 3.3 24.3 1.0 CG A:ASP258 3.4 19.8 1.0 HB2 A:ASP306 3.6 22.2 1.0 HA3 A:GLY294 3.8 21.6 1.0 HA A:CYS303 3.8 24.9 1.0 OD1 A:ASP301 3.9 19.6 1.0 HB3 A:ASP301 3.9 22.9 1.0 CA A:ASP258 4.1 20.3 1.0 CB A:ASP258 4.1 20.8 1.0 HB3 A:CYS303 4.1 25.8 1.0 CB A:ASP301 4.1 19.1 1.0 HB3 A:ASP258 4.1 24.9 1.0 OD2 A:ASP258 4.2 20.2 1.0 O A:HOH888 4.3 19.4 1.0 CG A:GLU331 4.3 19.7 1.0 HB3 A:ASP306 4.3 22.2 1.0 H A:GLY296 4.3 23.4 1.0 O A:HOH932 4.3 19.5 1.0 O A:HOH774 4.3 27.2 1.0 CB A:ASP306 4.4 18.5 1.0 HA3 A:GLY296 4.4 24.3 1.0 O A:SER293 4.5 20.6 1.0 OD2 A:ASP306 4.5 19.0 1.0 HB2 A:ASP301 4.5 22.9 1.0 NA A:NA608 4.6 23.6 0.9 CA A:GLY294 4.6 18.0 1.0 HA2 A:GLY294 4.6 21.6 1.0 HG2 A:GLU331 4.7 23.6 1.0 O A:GLU257 4.7 20.8 0.5 CA A:CYS303 4.7 20.7 1.0 HG3 A:GLU331 4.7 23.6 1.0 H A:ASN295 4.8 22.9 1.0 O A:GLU257 4.8 21.4 0.5 CB A:CYS303 4.8 21.5 1.0 N A:ASP258 4.9 20.6 1.0 O A:PRO256 4.9 20.5 1.0 N A:GLY296 5.0 19.5 1.0 CG A:ASP306 5.0 19.3 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