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Sodium in PDB 7o1u: X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 1 (BEV241)

Enzymatic activity of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 1 (BEV241)

All present enzymatic activity of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 1 (BEV241):
3.4.21.75;

Protein crystallography data

The structure of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 1 (BEV241), PDB code: 7o1u 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) 47.25 / 1.70
Space group P 65 2 2
Cell size a, b, c (Å), α, β, γ (°) 131.714, 131.714, 155.727, 90, 90, 120
R / Rfree (%) 15.5 / 16.7

Other elements in 7o1u:

The structure of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 1 (BEV241) 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 1 (BEV241) (pdb code 7o1u). 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 in Complex with the Guanylhydrazone-Based Inhibitor 1 (BEV241), PDB code: 7o1u:
Jump to Sodium binding site number: 1; 2; 3; 4;

Sodium binding site 1 out of 4 in 7o1u

Go back to Sodium Binding Sites List in 7o1u
Sodium binding site 1 out of 4 in the X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 1 (BEV241)


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 1 (BEV241) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Na605

b:17.2
occ:1.00
 O A:THR309 2.4 16.0 1.0
OG1 A:THR314 2.4 16.8 1.0
O A:THR314 2.4 17.2 1.0
O A:SER311 2.5 16.4 1.0
O A:HOH840 2.5 16.4 1.0
OG A:SER316 2.5 17.2 1.0
HG1 A:THR314 2.9 20.1 1.0
HG A:SER316 2.9 20.7 1.0
C A:THR314 3.2 16.7 1.0
C A:THR309 3.4 18.0 1.0
H A:THR314 3.5 19.8 1.0
HB2 A:SER316 3.5 21.3 1.0
CB A:THR314 3.6 16.0 1.0
CB A:SER316 3.6 17.8 1.0
HA A:THR309 3.6 18.3 1.0
C A:SER311 3.6 15.8 1.0
H A:SER316 3.7 19.6 1.0
O A:HOH913 3.7 19.0 1.0
CA A:THR314 3.8 17.0 1.0
HG1 A:THR309 3.9 20.1 1.0
HB A:THR314 3.9 19.2 1.0
HE1 A:MET534 3.9 20.0 1.0
H A:SER311 4.0 17.2 1.0
N A:SER311 4.0 14.3 1.0
N A:SER316 4.0 16.3 1.0
N A:THR314 4.0 16.5 1.0
CA A:THR309 4.1 15.2 1.0
HE3 A:MET534 4.1 20.0 1.0
HE2 A:MET534 4.2 20.0 1.0
HB2 A:SER335 4.2 22.8 1.0
HB3 A:SER311 4.2 19.7 1.0
N A:LEU315 4.2 16.7 1.0
CE A:MET534 4.3 16.7 1.0
HB3 A:SER316 4.3 21.3 1.0
O A:TYR308 4.3 17.1 1.0
C A:ASN310 4.3 17.8 1.0
CA A:SER311 4.3 14.5 1.0
CA A:SER316 4.4 15.5 1.0
O A:SER335 4.4 16.9 1.0
HA A:LEU315 4.4 21.3 1.0
HA A:ILE312 4.4 16.4 1.0
N A:ASN310 4.4 16.4 1.0
HA A:ASN310 4.5 17.9 1.0
OG1 A:THR309 4.6 16.7 1.0
HA A:SER316 4.6 18.6 1.0
C A:LEU315 4.7 19.8 1.0
CA A:ASN310 4.7 14.9 1.0
CA A:LEU315 4.7 17.8 1.0
HA A:THR314 4.7 20.4 1.0
N A:ILE312 4.7 15.5 1.0
CG2 A:THR314 4.8 18.3 1.0
CB A:SER311 4.8 16.4 1.0
O A:ASN310 4.8 17.4 1.0
HG23 A:THR314 4.9 21.9 1.0
H A:LEU315 4.9 20.1 1.0
CA A:ILE312 4.9 13.7 1.0
C A:ILE312 4.9 16.6 1.0

Sodium binding site 2 out of 4 in 7o1u

Go back to Sodium Binding Sites List in 7o1u
Sodium binding site 2 out of 4 in the X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 1 (BEV241)


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 1 (BEV241) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Na606

b:38.6
occ:1.00
 O A:HOH1097 2.2 42.0 1.0
O A:HOH904 2.2 30.4 1.0
O A:HOH1112 2.3 45.1 1.0
O A:THR413 2.4 20.5 1.0
O A:HOH852 2.4 21.5 1.0
O A:HOH1131 2.9 44.0 1.0
O A:HOH926 3.6 33.5 1.0
C A:THR413 3.6 23.1 1.0
HA A:ASN414 3.8 25.6 1.0
O A:HOH1003 3.8 30.6 1.0
HB A:THR413 4.0 31.0 1.0
O A:ASN414 4.2 20.2 1.0
CA A:ASN414 4.4 21.3 1.0
C A:ASN414 4.4 23.6 1.0
O A:HOH1022 4.4 33.1 1.0
N A:ASN414 4.4 19.3 1.0
H A:THR413 4.5 23.1 1.0
CA A:THR413 4.6 20.7 1.0
O A:MET509 4.6 24.0 0.2
HA A:THR511 4.6 19.8 1.0
O A:GLY510 4.7 20.9 1.0
CB A:THR413 4.7 25.8 1.0
O A:MET509 4.7 23.6 0.8
HG22 A:THR413 4.7 29.9 1.0
N A:THR413 4.8 19.2 1.0
HA2 A:GLY415 4.9 25.5 1.0
HA3 A:GLY510 4.9 27.6 1.0
OG1 A:THR511 4.9 22.1 1.0
C A:GLY510 4.9 23.3 1.0

Sodium binding site 3 out of 4 in 7o1u

Go back to Sodium Binding Sites List in 7o1u
Sodium binding site 3 out of 4 in the X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 1 (BEV241)


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 in Complex with the Guanylhydrazone-Based Inhibitor 1 (BEV241) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Na607

b:29.1
occ:0.60
 O A:HOH1076 2.3 38.5 1.0
O A:HOH901 2.3 30.4 1.0
O A:GLY265 2.4 20.4 1.0
O A:HOH753 2.5 37.4 1.0
OD1 A:ASP264 2.6 24.4 1.0
O A:HOH1144 2.7 42.0 1.0
NA A:NA608 3.3 31.5 0.6
CG A:ASP264 3.3 32.0 1.0
H A:GLY265 3.4 21.8 1.0
HB2 A:ALA267 3.4 26.7 1.0
OD2 A:ASP264 3.4 33.3 1.0
C A:GLY265 3.6 20.9 1.0
H A:ALA267 3.7 22.1 1.0
N A:ALA267 3.9 18.4 1.0
N A:GLY265 4.0 18.2 1.0
CB A:ALA267 4.3 22.2 1.0
HA A:PRO266 4.3 20.5 1.0
C A:PRO266 4.3 19.8 1.0
OH A:TYR308 4.5 20.6 1.0
CA A:GLY265 4.5 19.2 1.0
HA A:ALA267 4.5 23.1 1.0
CA A:ALA267 4.5 19.3 1.0
HB3 A:ALA267 4.6 26.7 1.0
N A:PRO266 4.6 18.0 1.0
CA A:PRO266 4.6 17.1 1.0
O A:HOH796 4.6 20.8 1.0
O A:HOH1073 4.6 34.8 1.0
CB A:ASP264 4.6 19.4 1.0
O A:HOH1108 4.7 39.8 1.0
HH A:TYR308 4.8 24.7 1.0
HB3 A:ASP264 4.8 23.3 1.0
O A:PRO266 4.8 21.3 1.0
HE1 A:TYR308 4.9 23.8 1.0
HA A:ASP264 4.9 21.0 1.0
HA2 A:GLY265 4.9 23.1 1.0
HB1 A:ALA267 5.0 26.7 1.0
O A:HOH737 5.0 38.6 1.0

Sodium binding site 4 out of 4 in 7o1u

Go back to Sodium Binding Sites List in 7o1u
Sodium binding site 4 out of 4 in the X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 1 (BEV241)


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 in Complex with the Guanylhydrazone-Based Inhibitor 1 (BEV241) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Na608

b:31.5
occ:0.58
 O A:HOH1196 2.3 42.1 1.0
O A:HOH1144 2.4 42.0 1.0
O A:HOH753 2.4 37.4 1.0
O A:HOH1192 2.5 42.5 1.0
O A:HOH939 2.5 34.2 1.0
O A:HOH901 2.6 30.4 1.0
NA A:NA607 3.3 29.1 0.6
O A:HOH1054 4.0 44.1 1.0
O A:HOH1108 4.0 39.8 1.0
O A:HOH737 4.3 38.6 1.0
OD2 A:ASP264 4.3 33.3 1.0
OH A:TYR308 4.7 20.6 1.0
OE2 A:GLU236 4.7 25.2 1.0
O A:HOH796 4.7 20.8 1.0
O A:HOH827 4.8 36.6 1.0
HH A:TYR308 4.9 24.7 1.0
HB2 A:ALA267 4.9 26.7 1.0
O A:VAL231 5.0 28.4 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 18:14:23 2024

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