Sodium 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:

Calcium	(Ca)	3 atoms
Chlorine	(Cl)	1 atom

The binding sites of Sodium 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 Sodium atom.
In total 4 binding sites of Sodium where determined in the X-Ray Structure of Furin (PCSK3) in Complex with 1H-Isoindol-3-Amine, PDB code: 8b4w:
Jump to Sodium binding site number: 1; 2; 3; 4;

Sodium binding site 1 out of 4 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 Sodium with other atoms in the Na 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:Na607 b:17.9 occ:1.00 OG1 A:THR314 2.4 17.9 1.0 O A:THR309 2.4 16.2 1.0 O A:THR314 2.4 17.6 1.0 O A:HOH891 2.4 17.8 1.0 O A:SER311 2.5 18.1 1.0 OG A:SER316 2.6 22.6 1.0 HG1 A:THR314 2.8 21.6 1.0 HG A:SER316 3.1 27.2 1.0 C A:THR314 3.2 19.1 1.0 C A:THR309 3.4 17.9 1.0 H A:THR314 3.4 20.0 1.0 CB A:THR314 3.5 16.8 1.0 HB2 A:SER316 3.6 25.4 1.0 CB A:SER316 3.6 21.1 1.0 H A:SER316 3.6 22.9 1.0 HA A:THR309 3.6 18.7 1.0 C A:SER311 3.6 17.0 1.0 O A:HOH905 3.7 23.2 1.0 CA A:THR314 3.8 18.1 1.0 HE1 A:MET534 3.9 22.7 1.0 HB A:THR314 3.9 20.2 1.0 H A:SER311 4.0 19.6 1.0 N A:THR314 4.0 16.6 1.0 N A:SER316 4.0 19.0 1.0 N A:SER311 4.0 16.3 1.0 HB3 A:SER311 4.1 21.6 1.0 CA A:THR309 4.1 15.6 1.0 HE3 A:MET534 4.2 22.7 1.0 HE2 A:MET534 4.2 22.7 1.0 N A:LEU315 4.2 17.7 1.0 HB2 A:SER335 4.2 22.3 1.0 O A:TYR308 4.3 17.8 1.0 CE A:MET534 4.3 18.9 1.0 C A:ASN310 4.3 19.7 1.0 CA A:SER311 4.3 17.4 1.0 HB3 A:SER316 4.3 25.4 1.0 CA A:SER316 4.4 18.1 1.0 HA A:ILE312 4.4 18.8 1.0 HA A:LEU315 4.4 24.6 1.0 N A:ASN310 4.4 16.9 1.0 O A:SER335 4.4 18.5 1.0 HA A:ASN310 4.5 18.8 1.0 C A:LEU315 4.6 22.6 1.0 CA A:LEU315 4.6 20.5 1.0 CA A:ASN310 4.6 15.7 1.0 OG1 A:THR309 4.7 24.3 1.0 HA A:SER316 4.7 21.8 1.0 HA A:THR314 4.7 21.7 1.0 N A:ILE312 4.7 15.5 1.0 CB A:SER311 4.7 17.9 1.0 CG2 A:THR314 4.7 17.7 1.0 HG23 A:THR314 4.7 21.3 1.0 HG1 A:THR309 4.8 29.2 1.0 O A:ASN310 4.8 18.5 1.0 H A:LEU315 4.9 21.2 1.0 CA A:ILE312 4.9 15.6 1.0 C A:ILE312 4.9 17.0 1.0 HG21 A:THR314 5.0 21.3 1.0

Sodium binding site 2 out of 4 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 Sodium with other atoms in the Na 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:Na608 b:27.0 occ:0.27 O A:SER544 2.1 23.3 1.0 O A:HOH850 2.3 22.7 1.0 C A:SER544 3.0 21.7 1.0 HB3 A:SER544 3.0 28.9 1.0 HA3 A:GLY545 3.4 25.7 1.0 CB A:SER544 3.7 24.1 1.0 HB2 A:PRO508 3.8 26.7 1.0 CA A:SER544 3.8 19.8 1.0 HB3 A:PRO508 3.8 26.7 1.0 N A:GLY545 3.8 24.5 1.0 OG A:SER544 3.9 27.4 1.0 CA A:GLY545 4.0 21.4 1.0 H A:SER544 4.1 24.1 1.0 N A:SER544 4.2 20.0 1.0 CB A:PRO508 4.2 22.3 1.0 HA2 A:GLY545 4.3 25.7 1.0 HB3 A:ASP542 4.4 24.7 1.0 HG A:SER544 4.5 33.0 1.0 O A:ASP542 4.5 22.4 1.0 HG2 A:PRO508 4.5 25.9 1.0 HB2 A:SER544 4.6 28.9 1.0 H A:GLY545 4.6 29.4 1.0 OD1 A:ASP542 4.6 22.2 1.0 HA A:SER544 4.7 23.7 1.0 CG A:ASP542 4.8 24.4 1.0 HE3 A:MET509 4.8 33.2 0.3 CG A:PRO508 4.9 21.5 1.0

Sodium binding site 3 out of 4 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 Sodium with other atoms in the Na 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:Na609 b:34.6 occ:0.63 O A:HOH927 2.3 33.6 1.0 O A:HOH1037 2.3 45.2 1.0 O A:GLY265 2.5 20.1 1.0 O A:HOH840 2.7 38.9 1.0 OD1 A:ASP264 2.7 28.2 1.0 O A:HOH1148 2.9 41.1 1.0 CG A:ASP264 3.3 29.3 1.0 HB2 A:ALA267 3.4 25.7 1.0 OD2 A:ASP264 3.4 33.9 1.0 H A:GLY265 3.5 24.1 1.0 O A:HOH1127 3.6 49.0 1.0 C A:GLY265 3.7 22.4 1.0 H A:ALA267 3.8 23.6 1.0 N A:ALA267 4.0 19.6 1.0 N A:GLY265 4.1 20.1 1.0 HN1A A:F05602 4.1 41.9 0.6 CB A:ALA267 4.3 21.4 1.0 HA A:PRO266 4.3 20.8 1.0 OH A:TYR308 4.3 21.2 1.0 C A:PRO266 4.3 18.1 1.0 HB3 A:ALA267 4.5 25.7 1.0 CA A:GLY265 4.5 21.7 1.0 O A:HOH816 4.5 20.0 1.0 CA A:ALA267 4.6 21.1 1.0 O A:HOH1066 4.6 33.7 1.0 N A:PRO266 4.6 19.3 1.0 HA A:ALA267 4.6 25.4 1.0 CA A:PRO266 4.6 17.3 1.0 HH A:TYR308 4.6 25.5 1.0 CB A:ASP264 4.7 23.0 1.0 HE1 A:TYR308 4.7 26.5 1.0 HB3 A:ASP264 4.9 27.7 1.0 O A:PRO266 4.9 18.4 1.0 HA2 A:GLY265 5.0 26.1 1.0 HA A:ASP264 5.0 22.2 1.0 O A:HOH721 5.0 35.6 1.0

Sodium binding site 4 out of 4 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 Sodium with other atoms in the Na binding site number 4 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:Na610 b:41.6 occ:1.00 O A:HOH1075 2.2 45.0 1.0 O A:HOH812 2.3 32.6 1.0 O A:HOH834 2.4 23.7 1.0 O A:THR413 2.4 23.3 1.0 O A:HOH1116 2.6 45.1 1.0 O A:HOH1133 2.9 46.8 1.0 O A:HOH842 3.4 34.0 1.0 C A:THR413 3.6 23.2 1.0 HA A:ASN414 3.8 25.6 1.0 O A:HOH1005 3.9 32.2 1.0 HG1 A:THR511 4.1 26.7 1.0 HB A:THR413 4.1 30.0 1.0 O A:ASN414 4.3 20.2 1.0 O A:HOH1045 4.3 36.1 1.0 CA A:ASN414 4.4 21.3 1.0 C A:ASN414 4.4 24.2 1.0 HA A:THR511 4.5 20.6 1.0 N A:ASN414 4.5 19.1 1.0 O A:GLY510 4.5 21.9 1.0 O A:MET509 4.5 23.9 0.3 H A:THR413 4.5 29.0 1.0 CA A:THR413 4.6 21.5 1.0 O A:MET509 4.6 22.6 0.7 CB A:THR413 4.8 25.0 1.0 C A:GLY510 4.8 23.9 1.0 N A:THR413 4.8 24.1 1.0 HA3 A:GLY510 4.8 27.0 1.0 HA2 A:GLY415 4.9 25.2 1.0 OG1 A:THR511 4.9 22.2 1.0 HG22 A:THR413 4.9 35.3 1.0 O A:HOH957 4.9 28.5 1.0

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