Sodium in PDB 7qxz: X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 5

All present enzymatic activity of X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 5:
3.4.21.75;

The structure of X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 5, PDB code: 7qxz was solved by S.O.Dahms, H.Brandstetter, A.Pautsch, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.40 / 1.80
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	132.818, 132.818, 155.705, 90, 90, 120
R / Rfree (%)	18.2 / 21.7

The structure of X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 5 also contains other interesting chemical elements:

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

The binding sites of Sodium atom in the X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 5 (pdb code 7qxz). 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 Dichlorophenylpyridine- Based Inhibitor 5, PDB code: 7qxz:
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 Dichlorophenylpyridine- Based Inhibitor 5


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 Dichlorophenylpyridine- Based Inhibitor 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Na604 b:18.2 occ:1.00 O A:THR309 2.3 17.3 1.0 O A:SER311 2.4 14.8 1.0 O A:HOH782 2.4 14.1 1.0 HG A:SER316 2.5 19.7 0.0 OG1 A:THR314 2.5 16.7 1.0 O A:THR314 2.5 16.4 1.0 OG A:SER316 2.7 22.0 1.0 C A:THR314 3.3 16.6 1.0 H A:THR314 3.4 13.6 0.0 H A:SER316 3.4 15.9 0.0 C A:THR309 3.4 16.8 1.0 C A:SER311 3.6 14.7 1.0 HB2 A:SER316 3.6 17.3 0.0 O A:HOH812 3.6 22.9 1.0 CB A:THR314 3.6 16.4 1.0 HA A:THR309 3.6 14.0 0.0 CB A:SER316 3.7 19.5 1.0 HE1 A:MET534 3.8 12.3 0.0 H A:SER311 3.8 14.0 0.0 CA A:THR314 3.8 16.1 1.0 N A:SER311 3.9 16.3 1.0 HB2 A:SER335 3.9 14.7 0.0 N A:SER316 4.0 18.0 1.0 N A:THR314 4.0 15.8 1.0 HB A:THR314 4.0 14.2 0.0 HE3 A:MET534 4.0 12.2 0.0 HB3 A:SER311 4.1 14.7 0.0 CA A:THR309 4.1 16.3 1.0 C A:ASN310 4.2 16.9 1.0 CE A:MET534 4.2 14.4 1.0 CA A:SER311 4.2 15.7 1.0 HE2 A:MET534 4.2 12.2 0.0 N A:LEU315 4.3 16.9 1.0 O A:TYR308 4.3 16.4 1.0 O A:SER335 4.3 15.7 1.0 HA A:ILE312 4.3 11.8 0.0 HA A:LEU315 4.4 15.6 0.0 N A:ASN310 4.4 16.7 1.0 HA A:ASN310 4.4 14.6 0.0 CA A:SER316 4.5 18.1 1.0 HG1 A:THR309 4.6 15.6 0.0 HB3 A:SER316 4.6 17.3 0.0 CA A:ASN310 4.6 16.8 1.0 N A:ILE312 4.6 13.9 1.0 CB A:SER311 4.7 16.9 1.0 C A:LEU315 4.7 18.2 1.0 CA A:LEU315 4.7 17.6 1.0 OG1 A:THR309 4.8 17.8 1.0 O A:ASN310 4.8 17.1 1.0 HA A:SER316 4.8 16.0 0.0 CA A:ILE312 4.9 14.0 1.0 HA A:THR314 4.9 14.0 0.0 CG2 A:THR314 4.9 15.7 1.0 C A:ILE312 4.9 14.6 1.0 HG23 A:THR314 4.9 13.5 0.0 CB A:SER335 5.0 16.9 1.0

Sodium binding site 2 out of 2 in the X-Ray Structure of Furin in Complex with the Dichlorophenylpyridine- Based Inhibitor 5


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 Dichlorophenylpyridine- Based Inhibitor 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Na605 b:10.3 occ:0.50 HB3 A:ASP542 2.7 19.8 0.0 HG3 A:MET509 2.8 26.9 0.0 HB2 A:PRO508 2.8 20.4 0.0 O A:ASP542 2.8 19.3 1.0 O A:SER544 3.1 22.0 1.0 HG2 A:MET509 3.1 18.8 0.0 HG2 A:MET509 3.2 27.4 0.0 CG A:MET509 3.4 25.9 0.5 SD A:MET509 3.6 14.3 0.5 CB A:ASP542 3.7 18.7 1.0 C A:ASP542 3.7 18.7 1.0 CB A:PRO508 3.8 19.5 1.0 CG A:MET509 3.9 17.8 0.5 SD A:MET509 3.9 37.2 0.5 HB3 A:PRO508 3.9 20.6 0.0 H A:SER544 4.0 19.9 0.0 HB3 A:SER544 4.1 22.7 0.0 H A:ASP542 4.2 18.0 0.0 CG A:ASP542 4.2 23.3 1.0 CA A:ASP542 4.2 17.7 1.0 C A:SER544 4.3 20.9 1.0 HG2 A:PRO508 4.3 20.4 0.0 N A:SER544 4.3 19.4 1.0 O A:HOH881 4.3 16.1 1.0 HB2 A:ASP542 4.4 19.9 0.0 HE3 A:MET509 4.4 38.8 0.0 HG3 A:MET509 4.4 18.9 0.0 OD1 A:ASP542 4.5 23.5 1.0 N A:MET509 4.6 18.4 0.5 N A:MET509 4.6 19.3 0.5 N A:ASP542 4.6 17.1 1.0 C A:PRO508 4.6 19.2 1.0 H A:MET509 4.6 19.1 0.0 H A:MET509 4.6 20.1 0.0 CG A:PRO508 4.6 20.0 1.0 N A:PRO543 4.7 18.5 1.0 CA A:SER544 4.7 20.3 1.0 CB A:MET509 4.8 21.7 0.5 HA A:MET509 4.8 20.1 0.0 C A:PRO543 4.8 19.5 1.0 CE A:MET509 4.8 36.7 0.5 CA A:PRO508 4.8 18.9 1.0 HA A:MET509 4.8 22.0 0.0 HA3 A:GLY545 4.8 21.6 0.0 OD2 A:ASP542 4.9 26.4 1.0 HA A:PRO543 4.9 18.8 0.0 CB A:SER544 4.9 21.6 1.0 O A:PRO508 5.0 19.3 1.0

S.O.Dahms, G.Schnapp, M.Winter, F.H.Buttner, M.Schleputz, C.Gnamm, A.Pautsch, H.Brandstetter. Dichlorophenylpyridine-Based Molecules Inhibit Furin Through An Induced-Fit Mechanism. Acs Chem.Biol. V. 17 816 2022.
ISSN: ESSN 1554-8937
PubMed: 35377598
DOI: 10.1021/ACSCHEMBIO.2C00103