Calcium in PDB 8b4v: X-Ray Structure of Furin (PCSK3) in Complex with Benzamidine

All present enzymatic activity of X-Ray Structure of Furin (PCSK3) in Complex with Benzamidine:
3.4.21.75;

The structure of X-Ray Structure of Furin (PCSK3) in Complex with Benzamidine, PDB code: 8b4v was solved by S.O.Dahms, H.Brandstetter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.77 / 1.60
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	131.952, 131.952, 155.351, 90, 90, 120
R / Rfree (%)	15.4 / 16.6

The structure of X-Ray Structure of Furin (PCSK3) in Complex with Benzamidine also contains other interesting chemical elements:

Sodium	(Na)	3 atoms
Chlorine	(Cl)	1 atom

The binding sites of Calcium atom in the X-Ray Structure of Furin (PCSK3) in Complex with Benzamidine (pdb code 8b4v). 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 (PCSK3) in Complex with Benzamidine, PDB code: 8b4v:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in the X-Ray Structure of Furin (PCSK3) in Complex with Benzamidine


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 (PCSK3) in Complex with Benzamidine within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca603 b:26.3 occ:1.00 OD2 A:ASP174 2.3 24.4 1.0 O A:HOH1108 2.4 29.6 1.0 O A:HOH904 2.4 30.3 1.0 O A:ASP181 2.4 26.9 1.0 O A:HOH887 2.5 29.1 1.0 OD1 A:ASP179 2.5 31.1 1.0 OD2 A:ASP179 2.6 29.9 1.0 CG A:ASP179 2.9 31.9 1.0 HB3 A:ASP181 3.3 34.8 1.0 HB2 A:ASP174 3.3 29.2 1.0 CG A:ASP174 3.3 24.9 1.0 HB3 A:ASP174 3.4 29.2 1.0 CB A:ASP174 3.6 24.3 1.0 C A:ASP181 3.6 28.0 1.0 HB2 A:ASP177 3.7 29.7 1.0 H A:ASP181 3.8 31.5 1.0 HH21 A:ARG225 3.9 33.8 1.0 CB A:ASP181 4.1 29.0 1.0 HD3 A:ARG225 4.2 28.2 1.0 CA A:ASP181 4.2 26.2 1.0 N A:ASP181 4.4 26.2 1.0 HA A:PRO182 4.4 28.1 1.0 CB A:ASP179 4.4 28.1 1.0 OD1 A:ASP174 4.5 25.6 1.0 H A:GLN183 4.5 30.2 1.0 NH2 A:ARG225 4.5 28.1 1.0 CB A:ASP177 4.6 24.7 1.0 HB3 A:ASP177 4.6 29.7 1.0 O A:HOH1179 4.6 39.1 1.0 CG A:ASP181 4.6 35.2 1.0 O A:HOH717 4.7 40.7 1.0 HH22 A:ARG225 4.7 33.8 1.0 OD2 A:ASP177 4.7 35.4 1.0 N A:PRO182 4.7 24.5 1.0 HB2 A:ASP179 4.7 33.7 1.0 HB3 A:ASP179 4.8 33.7 1.0 HB2 A:ASP181 4.8 34.8 1.0 N A:GLN183 4.9 25.1 1.0 CA A:PRO182 4.9 23.4 1.0 O A:GLN183 4.9 25.2 1.0

Calcium binding site 2 out of 3 in the X-Ray Structure of Furin (PCSK3) in Complex with Benzamidine


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 (PCSK3) in Complex with Benzamidine within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca604 b:25.4 occ:1.00 O A:VAL210 2.3 28.6 1.0 O A:VAL205 2.3 27.2 1.0 OD2 A:ASP115 2.4 28.1 1.0 OD1 A:ASP162 2.4 28.5 1.0 O A:GLY212 2.4 24.5 1.0 OD1 A:ASN208 2.5 26.3 1.0 OD2 A:ASP162 2.6 26.2 1.0 CG A:ASP162 2.8 30.8 1.0 C A:VAL210 3.5 29.8 1.0 CG A:ASP115 3.5 31.0 1.0 C A:VAL205 3.5 27.6 1.0 H A:VAL210 3.5 33.6 1.0 CG A:ASN208 3.6 32.8 1.0 HB A:VAL210 3.6 37.7 1.0 HD21 A:ASN208 3.6 33.5 1.0 C A:GLY212 3.6 27.4 1.0 HB3 A:ASP115 3.6 33.0 1.0 HA A:ALA206 3.7 33.0 1.0 HG12 A:VAL213 3.9 31.3 1.0 ND2 A:ASN208 4.0 27.9 1.0 HA A:VAL213 4.0 26.5 1.0 HB1 A:ALA204 4.0 28.5 1.0 H A:ASN208 4.1 37.7 1.0 HB2 A:CYS211 4.1 32.2 0.4 CB A:ASP115 4.1 27.5 1.0 N A:GLY212 4.1 26.1 1.0 HB3 A:CYS211 4.2 32.1 0.6 CA A:VAL210 4.2 28.2 1.0 N A:VAL210 4.2 28.0 1.0 HB A:VAL205 4.2 34.3 1.0 C A:CYS211 4.3 31.5 0.6 C A:CYS211 4.3 31.6 0.4 H A:GLY212 4.3 31.3 0.4 H A:GLY212 4.3 31.3 0.6 CB A:VAL210 4.3 31.4 1.0 N A:ALA206 4.3 28.1 1.0 CB A:ASP162 4.4 29.2 1.0 CA A:GLY212 4.4 25.8 1.0 CA A:ALA206 4.4 27.5 1.0 OD1 A:ASP115 4.5 28.8 1.0 CA A:VAL205 4.5 27.3 1.0 N A:CYS211 4.5 26.8 0.4 HA2 A:GLY212 4.5 31.0 1.0 N A:CYS211 4.5 26.5 0.6 N A:VAL205 4.5 24.9 1.0 O A:CYS211 4.5 27.7 0.6 O A:CYS211 4.6 27.8 0.4 H A:VAL205 4.6 29.9 1.0 HB2 A:ASP115 4.6 33.0 1.0 H A:ASN207 4.6 31.8 1.0 N A:VAL213 4.6 26.2 1.0 HA A:ASP162 4.6 34.6 1.0 O A:HOH931 4.7 23.4 1.0 HG12 A:VAL210 4.7 38.5 1.0 HB2 A:ASP162 4.7 35.0 1.0 HG12 A:VAL205 4.7 33.9 1.0 CA A:VAL213 4.8 22.1 1.0 CA A:CYS211 4.8 23.9 0.4 C A:ALA206 4.8 28.9 1.0 HB3 A:ASP162 4.8 35.0 1.0 CA A:CYS211 4.8 23.9 0.6 CG1 A:VAL213 4.8 26.1 1.0 HD22 A:ASN208 4.8 33.5 1.0 CB A:VAL205 4.8 28.6 1.0 HD2 A:PRO116 4.8 36.4 1.0 N A:ASN208 4.8 31.4 1.0 HG11 A:VAL210 4.9 38.5 1.0 CB A:ASN208 4.9 33.6 1.0 CB A:CYS211 4.9 26.8 0.4 N A:ASN207 4.9 26.4 1.0 CG1 A:VAL210 4.9 32.0 1.0 C A:ALA204 4.9 25.6 1.0 CB A:CYS211 5.0 26.8 0.6 CB A:ALA204 5.0 23.7 1.0

Calcium binding site 3 out of 3 in the X-Ray Structure of Furin (PCSK3) in Complex with Benzamidine


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 (PCSK3) in Complex with Benzamidine within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca605 b:17.0 occ:1.00 OD2 A:ASP301 2.3 19.0 1.0 OD1 A:ASP258 2.4 18.3 1.0 O A:HOH827 2.4 17.7 1.0 O A:HOH969 2.4 18.5 1.0 OE2 A:GLU331 2.4 18.5 1.0 O A:HOH1039 2.4 61.4 1.0 OE1 A:GLU331 2.5 18.4 1.0 CD A:GLU331 2.8 20.0 1.0 CG A:ASP301 3.2 21.3 1.0 HA A:ASP258 3.3 22.0 1.0 CG A:ASP258 3.4 20.9 1.0 HB2 A:ASP306 3.7 19.5 1.0 HA3 A:GLY294 3.7 23.9 1.0 HB3 A:ASP301 3.8 21.4 1.0 HA A:CYS303 3.8 22.0 1.0 OD1 A:ASP301 3.9 19.4 1.0 HN1 A:BEN601 4.0 28.6 0.9 CB A:ASP301 4.1 17.8 1.0 CB A:ASP258 4.2 19.9 1.0 CA A:ASP258 4.2 18.3 1.0 HB3 A:ASP258 4.2 24.0 1.0 N1 A:BEN601 4.2 23.8 0.9 HB3 A:CYS303 4.2 23.0 1.0 HAJ A:BEN601 4.3 28.6 0.9 O A:HOH912 4.3 19.2 1.0 OD2 A:ASP258 4.3 20.8 1.0 CG A:GLU331 4.3 17.6 1.0 HA3 A:GLY296 4.3 20.9 1.0 H A:GLY296 4.3 21.6 1.0 O A:HOH930 4.4 18.8 1.0 HA2 A:GLY294 4.5 23.9 1.0 CB A:ASP306 4.5 16.3 1.0 HB3 A:ASP306 4.5 19.5 1.0 OD2 A:ASP306 4.5 17.8 1.0 CA A:GLY294 4.5 19.9 1.0 HB2 A:ASP301 4.5 21.4 1.0 O A:SER293 4.6 18.0 1.0 HG2 A:GLU331 4.7 21.2 1.0 H A:ASN295 4.7 22.2 1.0 HG3 A:GLU331 4.7 21.2 1.0 CA A:CYS303 4.7 18.3 1.0 O A:PRO256 4.8 20.6 1.0 O A:GLU257 4.8 21.2 0.5 O A:GLU257 4.9 21.2 0.5 CB A:CYS303 4.9 19.2 1.0 N A:GLY296 4.9 18.0 1.0 N A:ASP258 5.0 20.7 1.0

S.O.Dahms, H.Brandstetter. Aminoisoindol-Based Furin Inhibitors To Be Published.