Sodium in PDB 7o22: X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 4 (MI359)

All present enzymatic activity of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 4 (MI359):
3.4.21.75;

The structure of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 4 (MI359), PDB code: 7o22 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)	45.82 / 1.80
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	130.976, 130.976, 155.485, 90, 90, 120
R / Rfree (%)	16.9 / 18.3

The structure of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 4 (MI359) also contains other interesting chemical elements:

Calcium	(Ca)	3 atoms
Chlorine	(Cl)	2 atoms

The binding sites of Sodium atom in the X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 4 (MI359) (pdb code 7o22). 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 4 (MI359), PDB code: 7o22:
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 4 (MI359)


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 4 (MI359) within 5.0Å range: probe atom residue distance (Å) B Occ A:Na604 b:25.4 occ:1.00 OG1 A:THR314 2.3 22.6 1.0 O A:THR314 2.4 22.1 1.0 O A:THR309 2.4 22.7 1.0 OG A:SER316 2.4 22.4 1.0 O A:HOH839 2.5 24.7 1.0 O A:SER311 2.5 22.8 1.0 HG1 A:THR314 2.8 27.1 1.0 HG A:SER316 2.9 26.8 1.0 C A:THR314 3.2 24.9 1.0 C A:THR309 3.4 23.0 1.0 HB2 A:SER316 3.5 27.8 1.0 H A:THR314 3.5 29.3 1.0 CB A:THR314 3.5 22.2 1.0 CB A:SER316 3.5 23.2 1.0 HA A:THR309 3.6 28.8 1.0 C A:SER311 3.7 24.9 1.0 CA A:THR314 3.7 24.5 1.0 H A:SER316 3.8 30.1 1.0 HB A:THR314 3.8 26.6 1.0 O A:HOH927 3.8 26.1 1.0 HG1 A:THR309 3.9 28.8 1.0 H A:SER311 3.9 28.4 1.0 N A:SER311 4.0 23.7 1.0 HE1 A:MET534 4.0 29.8 1.0 N A:THR314 4.0 24.4 1.0 N A:SER316 4.0 25.1 1.0 CA A:THR309 4.1 24.0 1.0 HE3 A:MET534 4.1 29.8 1.0 N A:LEU315 4.2 24.3 1.0 HB3 A:SER311 4.2 29.6 1.0 HB2 A:SER335 4.2 30.4 1.0 HB3 A:SER316 4.2 27.8 1.0 HE2 A:MET534 4.2 29.8 1.0 O A:TYR308 4.3 24.8 1.0 CE A:MET534 4.3 24.8 1.0 C A:ASN310 4.3 24.1 1.0 CA A:SER316 4.3 23.8 1.0 CA A:SER311 4.3 24.5 1.0 HA A:LEU315 4.3 29.6 1.0 HA A:ILE312 4.4 27.4 1.0 N A:ASN310 4.4 21.8 1.0 O A:SER335 4.4 22.6 1.0 HA A:ASN310 4.5 27.6 1.0 HA A:SER316 4.6 28.6 1.0 CA A:LEU315 4.6 24.7 1.0 C A:LEU315 4.6 24.8 1.0 OG1 A:THR309 4.6 24.0 1.0 HA A:THR314 4.6 29.4 1.0 CA A:ASN310 4.7 23.0 1.0 CG2 A:THR314 4.7 25.7 1.0 N A:ILE312 4.7 25.6 1.0 HG23 A:THR314 4.8 30.9 1.0 CB A:SER311 4.8 24.7 1.0 H A:LEU315 4.8 29.1 1.0 O A:ASN310 4.9 25.3 1.0 CA A:ILE312 4.9 22.8 1.0 C A:ILE312 4.9 23.6 1.0 HB3 A:TRP291 4.9 30.5 1.0 HG21 A:THR314 5.0 30.9 1.0

Sodium binding site 2 out of 2 in the X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 4 (MI359)


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 4 (MI359) within 5.0Å range: probe atom residue distance (Å) B Occ A:Na605 b:44.1 occ:1.00 O A:HOH1021 2.3 42.7 1.0 O A:HOH851 2.3 40.0 1.0 O A:HOH1041 2.4 47.1 1.0 O A:THR413 2.4 33.5 1.0 O A:HOH842 2.5 30.5 1.0 O A:HOH1065 2.9 50.3 1.0 O A:HOH935 3.6 36.7 1.0 C A:THR413 3.6 31.6 1.0 HA A:ASN414 3.8 37.1 1.0 O A:HOH978 3.9 36.5 1.0 HB A:THR413 3.9 39.7 1.0 O A:HOH1115 4.2 54.4 1.0 O A:HOH925 4.3 39.3 1.0 O A:ASN414 4.3 30.2 1.0 C A:ASN414 4.4 30.7 1.0 CA A:ASN414 4.4 30.9 1.0 N A:ASN414 4.5 28.6 1.0 H A:THR413 4.5 35.8 1.0 HG22 A:THR413 4.6 38.4 1.0 CA A:THR413 4.6 31.4 1.0 O A:GLY510 4.6 26.8 1.0 CB A:THR413 4.6 33.0 1.0 HA A:THR511 4.6 32.5 1.0 O A:MET509 4.6 30.9 0.2 O A:MET509 4.7 30.7 0.8 N A:THR413 4.8 29.8 1.0 HA2 A:GLY415 4.9 34.4 1.0 C A:GLY510 5.0 30.0 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