Sodium in PDB 7o1y: X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 2 (MI307) Soaked at 0.25 M Nacl

Enzymatic activity of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 2 (MI307) Soaked at 0.25 M Nacl

All present enzymatic activity of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 2 (MI307) Soaked at 0.25 M Nacl:
3.4.21.75;

Protein crystallography data

The structure of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 2 (MI307) Soaked at 0.25 M Nacl, PDB code: 7o1y 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) 45.94 / 1.70
Space group P 65 2 2
Cell size a, b, c (Å), α, β, γ (°) 131.058, 131.058, 156.451, 90, 90, 120
R / Rfree (%) 16.2 / 17.7

Other elements in 7o1y:

The structure of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 2 (MI307) Soaked at 0.25 M Nacl also contains other interesting chemical elements:

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

Sodium Binding Sites:

The binding sites of Sodium atom in the X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 2 (MI307) Soaked at 0.25 M Nacl (pdb code 7o1y). 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 2 (MI307) Soaked at 0.25 M Nacl, PDB code: 7o1y:
Jump to Sodium binding site number: 1; 2;

Sodium binding site 1 out of 2 in 7o1y

Go back to Sodium Binding Sites List in 7o1y
Sodium binding site 1 out of 2 in the X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 2 (MI307) Soaked at 0.25 M Nacl


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 2 (MI307) Soaked at 0.25 M Nacl within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Na607

b:19.1
occ:1.00
 O A:THR309 2.4 17.6 1.0
OG1 A:THR314 2.4 20.1 1.0
O A:THR314 2.4 19.7 1.0
O A:HOH868 2.5 19.1 1.0
O A:SER311 2.5 18.9 1.0
OG A:SER316 2.5 21.3 1.0
HG1 A:THR314 2.9 24.1 1.0
HG A:SER316 3.0 25.6 1.0
C A:THR314 3.2 20.0 1.0
C A:THR309 3.4 20.5 1.0
H A:THR314 3.5 22.2 1.0
HB2 A:SER316 3.5 26.4 1.0
CB A:THR314 3.5 16.8 1.0
CB A:SER316 3.6 21.9 1.0
HA A:THR309 3.6 22.6 1.0
C A:SER311 3.7 21.0 1.0
O A:HOH947 3.7 22.6 1.0
H A:SER316 3.7 23.9 1.0
CA A:THR314 3.8 18.5 1.0
HG1 A:THR309 3.8 23.2 1.0
HB A:THR314 3.8 20.2 1.0
HE1 A:MET534 3.9 24.6 1.0
N A:THR314 4.0 18.5 1.0
N A:SER316 4.0 19.9 1.0
H A:SER311 4.0 20.4 1.0
N A:SER311 4.0 17.0 1.0
CA A:THR309 4.1 18.9 1.0
HE3 A:MET534 4.1 24.6 1.0
HB2 A:SER335 4.2 26.1 1.0
HE2 A:MET534 4.2 24.6 1.0
HB3 A:SER311 4.2 23.4 1.0
N A:LEU315 4.2 19.4 1.0
HB3 A:SER316 4.3 26.4 1.0
O A:TYR308 4.3 20.0 1.0
CE A:MET534 4.3 20.5 1.0
C A:ASN310 4.3 20.0 1.0
CA A:SER316 4.3 18.4 1.0
CA A:SER311 4.4 18.2 1.0
O A:SER335 4.4 19.6 1.0
HA A:LEU315 4.4 25.4 1.0
HA A:ILE312 4.4 22.6 1.0
N A:ASN310 4.4 19.1 1.0
HA A:ASN310 4.5 19.7 1.0
OG1 A:THR309 4.6 19.3 1.0
HA A:SER316 4.6 22.1 1.0
C A:LEU315 4.7 21.2 1.0
CA A:LEU315 4.7 21.1 1.0
CA A:ASN310 4.7 16.4 1.0
HA A:THR314 4.7 22.2 1.0
N A:ILE312 4.7 19.6 1.0
CG2 A:THR314 4.8 20.1 1.0
CB A:SER311 4.8 19.5 1.0
O A:ASN310 4.9 19.6 1.0
HG23 A:THR314 4.9 24.1 1.0
CA A:ILE312 4.9 18.8 1.0
C A:ILE312 4.9 19.7 1.0
H A:LEU315 4.9 23.4 1.0
HG21 A:THR314 5.0 24.1 1.0

Sodium binding site 2 out of 2 in 7o1y

Go back to Sodium Binding Sites List in 7o1y
Sodium binding site 2 out of 2 in the X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 2 (MI307) Soaked at 0.25 M Nacl


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 2 (MI307) Soaked at 0.25 M Nacl within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Na608

b:41.4
occ:1.00
 O A:HOH1053 2.2 45.3 1.0
O A:HOH912 2.3 35.6 1.0
O A:THR413 2.4 26.6 1.0
O A:HOH1073 2.4 46.0 1.0
O A:HOH796 2.5 25.5 1.0
O A:HOH1093 3.2 53.1 1.0
C A:THR413 3.5 24.0 1.0
O A:HOH918 3.6 36.9 1.0
HA A:ASN414 3.7 27.6 1.0
O A:HOH977 3.8 33.1 1.0
HB A:THR413 4.0 36.0 1.0
O A:ASN414 4.1 24.0 1.0
C A:ASN414 4.2 28.3 1.0
O A:HOH1161 4.3 55.6 1.0
CA A:ASN414 4.3 23.0 1.0
N A:ASN414 4.4 21.8 1.0
O A:HOH961 4.4 37.6 1.0
HG22 A:THR413 4.5 35.4 1.0
O A:MET509 4.5 27.0 0.2
H A:THR413 4.5 30.5 1.0
CA A:THR413 4.5 24.9 1.0
HA A:THR511 4.6 23.4 1.0
O A:GLY510 4.6 23.4 1.0
O A:MET509 4.6 27.5 0.8
CB A:THR413 4.7 30.0 1.0
HA2 A:GLY415 4.7 28.2 1.0
O A:HOH1109 4.8 58.0 1.0
N A:THR413 4.8 25.4 1.0
HA3 A:GLY510 4.9 30.9 1.0
OG1 A:THR511 4.9 24.6 1.0
C A:GLY510 4.9 21.6 1.0
N A:GLY415 4.9 22.1 1.0

Reference:

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
Page generated: Tue Oct 8 18:14:33 2024

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