Calcium in PDB 7qxz: X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 5

All present enzymatic activity of X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 5:
3.4.21.75;

The structure of X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 5, PDB code: 7qxz 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)	34.40 / 1.80
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	132.818, 132.818, 155.705, 90, 90, 120
R / Rfree (%)	18.2 / 21.7

The structure of X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 5 also contains other interesting chemical elements:

Sodium	(Na)	2 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 5 (pdb code 7qxz). 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 5, PDB code: 7qxz:
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 5


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 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca601 b:33.4 occ:1.00 OD2 A:ASP174 2.3 28.9 1.0 O A:ASP181 2.4 26.9 1.0 O A:HOH753 2.4 25.6 1.0 O A:HOH767 2.5 27.6 1.0 O A:HOH1136 2.5 38.4 1.0 OD1 A:ASP179 2.6 32.8 1.0 OD2 A:ASP179 2.6 35.7 1.0 CG A:ASP179 3.0 32.9 1.0 HB3 A:ASP181 3.1 31.7 0.0 HB2 A:ASP174 3.2 26.9 0.0 CG A:ASP174 3.3 28.0 1.0 HB3 A:ASP174 3.4 27.2 0.0 CB A:ASP174 3.5 25.0 1.0 C A:ASP181 3.6 26.9 1.0 HB2 A:ASP177 3.7 35.3 0.0 CB A:ASP181 4.0 28.5 1.0 HH21 A:ARG225 4.1 25.7 0.0 H A:ASP181 4.1 30.6 0.0 HD3 A:ARG225 4.1 24.1 0.0 CA A:ASP181 4.2 27.1 1.0 H A:GLN183 4.3 27.5 0.0 HA A:PRO182 4.4 27.1 0.0 OD1 A:ASP174 4.4 28.1 1.0 CB A:ASP179 4.5 28.6 1.0 N A:ASP181 4.5 27.5 1.0 CG A:ASP181 4.5 32.9 1.0 OD2 A:ASP177 4.5 42.1 1.0 CB A:ASP177 4.6 32.6 1.0 HB3 A:ASP177 4.6 36.0 0.0 N A:PRO182 4.6 26.1 1.0 NH2 A:ARG225 4.7 23.7 1.0 N A:GLN183 4.8 25.3 1.0 HB2 A:ASP181 4.8 32.0 0.0 CA A:PRO182 4.9 25.6 1.0 O A:GLN183 4.9 24.9 1.0 HB2 A:ASP179 4.9 32.6 0.0 OD2 A:ASP181 4.9 35.7 1.0 HB3 A:GLN183 4.9 28.8 0.0 HB3 A:ASP179 4.9 32.6 0.0 HH22 A:ARG225 5.0 26.0 0.0

Calcium binding site 2 out of 3 in the X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 5


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 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca602 b:25.7 occ:1.00 OD2 A:ASP115 2.2 31.4 1.0 OD1 A:ASP162 2.3 28.5 1.0 O A:VAL210 2.3 27.4 1.0 O A:GLY212 2.3 24.2 1.0 O A:VAL205 2.4 26.6 1.0 OD2 A:ASP162 2.6 30.6 1.0 OD1 A:ASN208 2.6 29.3 1.0 CG A:ASP162 2.8 28.9 1.0 CG A:ASP115 3.3 30.5 1.0 H A:VAL210 3.4 32.7 0.0 C A:VAL210 3.5 27.6 1.0 HB A:VAL210 3.5 32.7 0.0 HD21 A:ASN208 3.5 32.6 0.0 C A:VAL205 3.6 25.8 1.0 C A:GLY212 3.6 23.9 1.0 CG A:ASN208 3.6 29.4 1.0 HB3 A:ASP115 3.6 32.9 0.0 HA A:ALA206 3.6 30.6 0.0 HG12 A:VAL213 3.7 27.2 0.0 H A:ASN208 3.9 33.9 0.0 HA A:VAL213 3.9 24.6 0.0 ND2 A:ASN208 4.0 29.3 1.0 CB A:ASP115 4.1 29.6 1.0 HB1 A:ALA204 4.1 25.6 0.0 N A:GLY212 4.2 24.6 1.0 CA A:VAL210 4.2 28.5 1.0 N A:VAL210 4.2 28.9 1.0 HB3 A:CYS211 4.2 31.5 0.0 OD1 A:ASP115 4.3 30.0 1.0 CB A:ASP162 4.3 26.2 1.0 CB A:VAL210 4.3 29.4 1.0 HG12 A:VAL210 4.3 32.7 0.0 C A:CYS211 4.3 25.6 1.0 HB A:VAL205 4.4 27.9 0.0 CA A:GLY212 4.4 24.2 1.0 H A:GLY212 4.4 26.5 0.0 CA A:ALA206 4.4 27.3 1.0 N A:ALA206 4.4 26.3 1.0 N A:VAL205 4.5 24.0 1.0 CA A:VAL205 4.5 24.5 1.0 N A:VAL213 4.6 22.8 1.0 N A:CYS211 4.6 26.9 1.0 HB2 A:ASP115 4.6 32.9 0.0 O A:CYS211 4.6 24.6 1.0 HA2 A:GLY212 4.6 26.7 0.0 H A:VAL205 4.6 26.2 0.0 HG12 A:VAL205 4.6 28.6 0.0 HA A:ASP162 4.6 27.9 0.0 HB2 A:ASP162 4.7 28.4 0.0 CA A:VAL213 4.7 22.6 1.0 CG1 A:VAL213 4.8 24.4 1.0 HB3 A:ASP162 4.8 28.0 0.0 H A:ASN207 4.8 32.6 0.0 O A:HOH961 4.8 24.5 1.0 N A:ASN208 4.8 29.5 1.0 C A:ALA206 4.8 28.4 1.0 CA A:CYS211 4.9 27.1 1.0 HD2 A:PRO116 4.9 32.0 0.0 CG1 A:VAL210 4.9 30.0 1.0 C A:ALA204 4.9 23.7 1.0 CB A:ASN208 4.9 28.9 1.0 CB A:VAL205 4.9 24.9 1.0 HD22 A:ASN208 5.0 33.1 0.0

Calcium binding site 3 out of 3 in the X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 5


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 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca603 b:20.3 occ:1.00 OD1 A:ASP258 2.4 24.9 1.0 O A:HOH731 2.4 14.3 1.0 OE2 A:GLU331 2.5 18.7 1.0 OE1 A:GLU331 2.5 18.0 1.0 O A:HOH929 2.5 15.0 1.0 OD2 A:ASP301 2.5 23.2 1.0 O A:HOH1077 2.6 18.9 1.0 CD A:GLU331 2.8 18.8 1.0 HA A:ASP258 3.2 20.2 0.0 CG A:ASP301 3.3 23.0 1.0 CG A:ASP258 3.4 24.2 1.0 HA3 A:GLY294 3.5 15.8 0.0 HB2 A:ASP306 3.6 17.2 0.0 HA A:CYS303 3.7 17.9 0.0 HB3 A:ASP301 3.8 18.8 0.0 OD1 A:ASP301 3.9 24.6 1.0 O A:HOH715 4.1 36.0 1.0 CA A:ASP258 4.1 21.1 1.0 HB3 A:CYS303 4.1 19.5 0.0 CB A:ASP258 4.2 22.0 1.0 H A:GLY296 4.2 17.4 0.0 CB A:ASP301 4.2 19.7 1.0 HB3 A:ASP258 4.2 21.1 0.0 HA3 A:GLY296 4.2 18.3 0.0 OD2 A:ASP258 4.3 24.2 1.0 CG A:GLU331 4.3 17.1 1.0 O A:HOH778 4.4 21.8 1.0 OD2 A:ASP306 4.4 27.8 1.0 HB3 A:ASP306 4.4 17.0 0.0 O A:HOH801 4.4 19.6 1.0 O A:SER293 4.5 17.6 1.0 CB A:ASP306 4.5 18.9 1.0 CA A:GLY294 4.6 17.4 1.0 HB2 A:ASP301 4.6 19.1 0.0 H A:ASN295 4.6 16.1 0.0 HA2 A:GLY294 4.7 15.8 0.0 CA A:CYS303 4.7 19.5 1.0 HG2 A:GLU331 4.8 16.0 0.0 HG3 A:GLU331 4.8 15.8 0.0 O A:HOH897 4.8 30.4 1.0 O A:GLU257 4.8 21.0 1.0 N A:GLY296 4.9 18.5 1.0 O A:PRO256 4.9 20.8 1.0 N A:ASP258 4.9 20.9 1.0 CB A:CYS303 4.9 21.3 1.0 CG A:ASP306 5.0 24.7 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