Calcium in PDB 8b4w: X-Ray Structure of Furin (PCSK3) in Complex with 1H-Isoindol-3-Amine

All present enzymatic activity of X-Ray Structure of Furin (PCSK3) in Complex with 1H-Isoindol-3-Amine:
3.4.21.75;

The structure of X-Ray Structure of Furin (PCSK3) in Complex with 1H-Isoindol-3-Amine, PDB code: 8b4w 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)	46.03 / 1.60
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	131.959, 131.959, 155.34, 90, 90, 120
R / Rfree (%)	16.6 / 17.9

The structure of X-Ray Structure of Furin (PCSK3) in Complex with 1H-Isoindol-3-Amine also contains other interesting chemical elements:

Sodium	(Na)	4 atoms
Chlorine	(Cl)	1 atom

The binding sites of Calcium atom in the X-Ray Structure of Furin (PCSK3) in Complex with 1H-Isoindol-3-Amine (pdb code 8b4w). 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 1H-Isoindol-3-Amine, PDB code: 8b4w:
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 1H-Isoindol-3-Amine


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 1H-Isoindol-3-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca604 b:26.6 occ:1.00 O A:HOH925 2.3 28.9 1.0 OD2 A:ASP174 2.3 24.4 1.0 O A:HOH1108 2.4 29.4 1.0 O A:ASP181 2.4 27.9 1.0 O A:HOH964 2.4 30.0 1.0 OD1 A:ASP179 2.5 31.5 1.0 OD2 A:ASP179 2.6 31.9 1.0 CG A:ASP179 2.9 31.6 1.0 HB3 A:ASP181 3.2 37.2 1.0 HB2 A:ASP174 3.3 27.6 1.0 CG A:ASP174 3.3 25.9 1.0 HB3 A:ASP174 3.4 27.6 1.0 CB A:ASP174 3.6 23.0 1.0 C A:ASP181 3.6 26.5 1.0 HB2 A:ASP177 3.8 31.3 1.0 H A:ASP181 3.8 31.1 1.0 HH11 A:ARG225 3.9 35.9 1.0 CB A:ASP181 4.0 31.0 1.0 CA A:ASP181 4.2 25.4 1.0 HD3 A:ARG225 4.2 26.7 1.0 N A:ASP181 4.4 25.9 1.0 HA A:PRO182 4.4 28.4 1.0 CB A:ASP179 4.4 29.1 1.0 H A:GLN183 4.5 29.9 1.0 OD1 A:ASP174 4.5 24.7 1.0 NH1 A:ARG225 4.5 29.9 1.0 O A:HOH1172 4.6 38.3 1.0 CG A:ASP181 4.6 36.2 1.0 CB A:ASP177 4.6 26.0 1.0 HB3 A:ASP177 4.6 31.3 1.0 N A:PRO182 4.7 24.9 1.0 HH12 A:ARG225 4.7 35.9 1.0 HB2 A:ASP179 4.7 34.9 1.0 OD2 A:ASP177 4.8 35.5 1.0 HB3 A:ASP179 4.8 34.9 1.0 HB2 A:ASP181 4.8 37.2 1.0 N A:GLN183 4.9 24.9 1.0 O A:HOH879 4.9 41.8 1.0 CA A:PRO182 4.9 23.6 1.0 O A:GLN183 4.9 24.9 1.0 OD1 A:ASP181 5.0 29.1 1.0

Calcium binding site 2 out of 3 in the X-Ray Structure of Furin (PCSK3) in Complex with 1H-Isoindol-3-Amine


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 1H-Isoindol-3-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca605 b:24.7 occ:1.00 O A:VAL210 2.3 29.6 1.0 O A:VAL205 2.3 26.8 1.0 OD2 A:ASP115 2.3 29.4 1.0 OD1 A:ASP162 2.4 26.3 1.0 O A:GLY212 2.4 25.0 1.0 OD1 A:ASN208 2.5 27.0 1.0 OD2 A:ASP162 2.6 27.8 1.0 CG A:ASP162 2.8 28.6 1.0 CG A:ASP115 3.4 29.0 1.0 C A:VAL210 3.5 30.7 1.0 C A:VAL205 3.5 28.3 1.0 CG A:ASN208 3.5 32.7 1.0 H A:VAL210 3.6 35.4 1.0 HD21 A:ASN208 3.6 33.1 1.0 HB A:VAL210 3.6 38.9 1.0 C A:GLY212 3.6 27.8 1.0 HB3 A:ASP115 3.6 35.1 1.0 HA A:ALA206 3.7 33.1 1.0 HG12 A:VAL213 3.8 31.3 1.0 ND2 A:ASN208 3.9 27.6 1.0 H A:ASN208 4.0 38.6 1.0 HA A:VAL213 4.0 29.1 1.0 HB2 A:CYS211 4.0 35.7 0.4 HB1 A:ALA204 4.1 30.8 1.0 CB A:ASP115 4.1 29.3 1.0 N A:GLY212 4.2 25.8 1.0 HB A:VAL205 4.2 34.6 1.0 HB3 A:CYS211 4.2 35.9 0.6 N A:VAL210 4.2 29.5 1.0 CA A:VAL210 4.2 30.4 1.0 C A:CYS211 4.3 27.4 0.4 C A:CYS211 4.3 27.4 0.6 CB A:VAL210 4.3 32.4 1.0 H A:GLY212 4.3 31.0 0.6 H A:GLY212 4.4 31.0 0.4 N A:ALA206 4.4 28.0 1.0 CA A:GLY212 4.4 26.6 1.0 CB A:ASP162 4.4 29.0 1.0 CA A:ALA206 4.4 27.6 1.0 OD1 A:ASP115 4.4 30.8 1.0 CA A:VAL205 4.5 26.2 1.0 N A:VAL205 4.5 23.8 1.0 O A:CYS211 4.5 28.7 0.4 HA2 A:GLY212 4.5 31.9 1.0 O A:CYS211 4.5 28.7 0.6 N A:CYS211 4.5 26.9 0.4 N A:CYS211 4.5 26.8 0.6 H A:VAL205 4.5 28.6 1.0 HB2 A:ASP115 4.6 35.1 1.0 H A:ASN207 4.6 35.3 1.0 HG12 A:VAL210 4.6 39.4 1.0 HG12 A:VAL205 4.6 35.0 1.0 N A:VAL213 4.6 26.6 1.0 HA A:ASP162 4.6 31.9 1.0 O A:HOH909 4.7 26.1 1.0 CA A:VAL213 4.7 24.2 1.0 HB2 A:ASP162 4.7 34.8 1.0 C A:ALA206 4.8 32.1 1.0 CG1 A:VAL213 4.8 26.1 1.0 CA A:CYS211 4.8 25.1 0.4 HD22 A:ASN208 4.8 33.1 1.0 N A:ASN208 4.8 32.1 1.0 CB A:VAL205 4.8 28.8 1.0 HB3 A:ASP162 4.8 34.8 1.0 CA A:CYS211 4.8 25.0 0.6 CB A:ASN208 4.8 34.9 1.0 N A:ASN207 4.8 29.4 1.0 CB A:CYS211 4.8 29.7 0.4 HD2 A:PRO116 4.9 37.7 1.0 CG1 A:VAL210 4.9 32.8 1.0 C A:ALA204 4.9 25.4 1.0 CB A:CYS211 5.0 29.9 0.6 CB A:ALA204 5.0 25.6 1.0

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


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 1H-Isoindol-3-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca606 b:17.8 occ:1.00 OD2 A:ASP301 2.3 19.0 1.0 O A:HOH862 2.3 17.9 1.0 OD1 A:ASP258 2.4 18.2 1.0 OE2 A:GLU331 2.4 18.1 1.0 OE1 A:GLU331 2.4 18.6 1.0 O A:HOH939 2.4 18.1 1.0 O A:HOH1035 2.5 19.1 1.0 CD A:GLU331 2.8 20.3 1.0 CG A:ASP301 3.3 20.2 1.0 HA A:ASP258 3.4 22.7 1.0 CG A:ASP258 3.4 20.1 1.0 HA3 A:GLY294 3.7 22.2 1.0 HB2 A:ASP306 3.7 20.9 1.0 HB3 A:ASP301 3.8 21.4 1.0 HA A:CYS303 3.8 22.7 1.0 OD1 A:ASP301 4.0 21.4 1.0 CB A:ASP301 4.1 17.8 1.0 CA A:ASP258 4.2 18.9 1.0 CB A:ASP258 4.2 21.6 1.0 HA3 A:GLY296 4.2 21.8 1.0 H A:GLY296 4.2 21.6 1.0 HB3 A:ASP258 4.2 25.9 1.0 HB3 A:CYS303 4.3 23.6 1.0 OD2 A:ASP258 4.3 20.9 1.0 CG A:GLU331 4.3 17.4 1.0 O A:HOH917 4.3 18.9 1.0 H A:F05601 4.4 31.8 1.0 O A:HOH941 4.4 19.6 1.0 H4 A:F05601 4.4 31.6 1.0 HB3 A:ASP306 4.5 20.9 1.0 CA A:GLY294 4.5 18.5 1.0 CB A:ASP306 4.5 17.4 1.0 HB2 A:ASP301 4.5 21.4 1.0 OD2 A:ASP306 4.5 19.6 1.0 HA2 A:GLY294 4.5 22.2 1.0 O A:SER293 4.6 19.0 1.0 H A:ASN295 4.6 21.0 1.0 HG2 A:GLU331 4.6 20.9 1.0 N8 A:F05601 4.7 26.5 1.0 HG3 A:GLU331 4.7 20.9 1.0 CA A:CYS303 4.7 18.9 1.0 O A:PRO256 4.8 20.1 1.0 N A:GLY296 4.8 17.9 1.0 O A:GLU257 4.9 20.3 0.5 O A:GLU257 4.9 20.3 0.5 N A:ASP258 4.9 20.0 1.0 CB A:CYS303 5.0 19.7 1.0

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