Sodium in PDB 7o20: X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 3 (MI300)

All present enzymatic activity of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 3 (MI300):
3.4.21.75;

The structure of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 3 (MI300), PDB code: 7o20 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)	45.72 / 1.80
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	130.316, 130.316, 156.037, 90, 90, 120
R / Rfree (%)	16.2 / 17.6

The structure of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 3 (MI300) also contains other interesting chemical elements:

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

The binding sites of Sodium atom in the X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 3 (MI300) (pdb code 7o20). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 2 binding sites of Sodium where determined in the X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 3 (MI300), PDB code: 7o20:
Jump to Sodium binding site number: 1; 2;

Sodium binding site 1 out of 2 in the X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 3 (MI300)


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 in Complex with the Guanylhydrazone-Based Inhibitor 3 (MI300) within 5.0Å range: probe atom residue distance (Å) B Occ A:Na607 b:24.0 occ:1.00 OG1 A:THR314 2.4 22.3 1.0 O A:THR314 2.4 22.0 1.0 O A:THR309 2.4 23.0 1.0 OG A:SER316 2.4 22.4 1.0 O A:HOH846 2.5 23.2 1.0 O A:SER311 2.5 22.2 1.0 HG1 A:THR314 2.8 26.7 1.0 HG A:SER316 2.9 26.9 1.0 C A:THR314 3.2 24.3 1.0 C A:THR309 3.5 22.8 1.0 H A:THR314 3.5 28.5 1.0 CB A:THR314 3.5 22.4 1.0 HB2 A:SER316 3.5 28.4 1.0 CB A:SER316 3.5 23.6 1.0 HA A:THR309 3.6 27.7 1.0 C A:SER311 3.7 23.4 1.0 CA A:THR314 3.8 23.2 1.0 O A:HOH896 3.8 24.1 1.0 HB A:THR314 3.8 26.8 1.0 H A:SER316 3.8 27.6 1.0 HG1 A:THR309 3.8 27.8 1.0 HE1 A:MET534 3.9 29.2 1.0 H A:SER311 3.9 27.1 1.0 N A:THR314 4.0 23.7 1.0 N A:SER311 4.0 22.6 1.0 N A:SER316 4.0 23.0 1.0 CA A:THR309 4.1 23.1 1.0 HE3 A:MET534 4.1 29.2 1.0 HB2 A:SER335 4.2 29.6 1.0 N A:LEU315 4.2 23.4 1.0 HB3 A:SER311 4.2 28.7 1.0 HE2 A:MET534 4.2 29.2 1.0 HB3 A:SER316 4.2 28.4 1.0 O A:TYR308 4.3 23.6 1.0 CE A:MET534 4.3 24.3 1.0 CA A:SER316 4.4 23.1 1.0 HA A:LEU315 4.4 28.6 1.0 C A:ASN310 4.4 23.9 1.0 CA A:SER311 4.4 22.5 1.0 O A:SER335 4.4 22.1 1.0 HA A:ILE312 4.4 26.4 1.0 N A:ASN310 4.5 23.8 1.0 HA A:ASN310 4.6 27.0 1.0 OG1 A:THR309 4.6 23.1 1.0 HA A:SER316 4.6 27.8 1.0 CA A:LEU315 4.6 23.8 1.0 C A:LEU315 4.6 24.6 1.0 HA A:THR314 4.7 27.8 1.0 CA A:ASN310 4.7 22.5 1.0 N A:ILE312 4.8 23.5 1.0 CG2 A:THR314 4.8 24.1 1.0 CB A:SER311 4.8 23.9 1.0 H A:LEU315 4.9 28.1 1.0 HG23 A:THR314 4.9 28.9 1.0 C A:ILE312 4.9 24.0 1.0 CA A:ILE312 4.9 22.0 1.0 O A:ASN310 5.0 23.4 1.0 HB3 A:TRP291 5.0 27.9 1.0

Sodium binding site 2 out of 2 in the X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 3 (MI300)


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 in Complex with the Guanylhydrazone-Based Inhibitor 3 (MI300) within 5.0Å range: probe atom residue distance (Å) B Occ A:Na608 b:36.8 occ:0.70 O A:HOH1000 2.2 46.6 1.0 O A:HOH871 2.2 38.0 1.0 O A:THR413 2.3 31.1 1.0 O A:HOH1012 2.4 48.1 1.0 O A:HOH807 2.5 30.1 1.0 O A:HOH1035 2.9 49.2 1.0 O A:HOH903 3.5 40.2 1.0 C A:THR413 3.6 30.3 1.0 HA A:ASN414 3.7 34.5 1.0 O A:HOH911 3.8 36.0 1.0 HB A:THR413 4.0 40.0 1.0 O A:ASN414 4.1 29.1 1.0 O A:HOH1068 4.1 52.0 1.0 C A:ASN414 4.2 28.9 1.0 CA A:ASN414 4.3 28.8 1.0 N A:ASN414 4.4 28.5 1.0 O A:HOH947 4.4 41.4 1.0 HG22 A:THR413 4.5 41.2 1.0 H A:THR413 4.5 36.3 1.0 HA A:THR511 4.5 32.0 1.0 CA A:THR413 4.5 29.2 1.0 O A:GLY510 4.6 28.0 1.0 O A:MET509 4.6 30.1 0.3 CB A:THR413 4.6 33.3 1.0 O A:MET509 4.7 30.2 0.7 HA2 A:GLY415 4.8 34.1 1.0 N A:THR413 4.8 30.3 1.0 OG1 A:THR511 4.9 28.0 1.0 C A:GLY510 4.9 26.9 1.0 N A:GLY415 4.9 28.2 1.0

S.O.Dahms, T.Haider, G.Klebe, T.Steinmetzer, H.Brandstetter. Off-State-Specific Inhibition of the Proprotein Convertase Furin. Acs Chem.Biol. 2021.
ISSN: ESSN 1554-8937
PubMed: 34415722
DOI: 10.1021/ACSCHEMBIO.1C00411