Sodium in PDB 7o1w: X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 2 (MI307) Soaked at 1 M Nacl
Enzymatic activity of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 2 (MI307) Soaked at 1 M Nacl
All present enzymatic activity of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 2 (MI307) Soaked at 1 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 1 M Nacl, PDB code: 7o1w
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)
|
46.00 /
1.80
|
Space group
|
P 65 2 2
|
Cell size a, b, c (Å), α, β, γ (°)
|
131.567,
131.567,
155.968,
90,
90,
120
|
R / Rfree (%)
|
16 /
17.9
|
Other elements in 7o1w:
The structure of X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 2 (MI307) Soaked at 1 M Nacl also contains other interesting chemical elements:
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 1 M Nacl
(pdb code 7o1w). This binding sites where shown within
5.0 Angstroms radius around Sodium atom.
In total 3 binding sites of Sodium where determined in the
X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 2 (MI307) Soaked at 1 M Nacl, PDB code: 7o1w:
Jump to Sodium binding site number:
1;
2;
3;
Sodium binding site 1 out
of 3 in 7o1w
Go back to
Sodium Binding Sites List in 7o1w
Sodium binding site 1 out
of 3 in the X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 2 (MI307) Soaked at 1 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 1 M Nacl within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Na607
b:19.6
occ:1.00
|
O
|
A:THR309
|
2.4
|
18.3
|
1.0
|
OG1
|
A:THR314
|
2.4
|
18.9
|
1.0
|
O
|
A:THR314
|
2.4
|
18.8
|
1.0
|
OG
|
A:SER316
|
2.5
|
20.8
|
1.0
|
O
|
A:SER311
|
2.5
|
19.4
|
1.0
|
O
|
A:HOH852
|
2.5
|
19.6
|
1.0
|
HG1
|
A:THR314
|
2.8
|
22.8
|
1.0
|
HG
|
A:SER316
|
2.9
|
25.0
|
1.0
|
C
|
A:THR314
|
3.2
|
22.6
|
1.0
|
C
|
A:THR309
|
3.4
|
20.7
|
1.0
|
H
|
A:THR314
|
3.5
|
21.7
|
1.0
|
CB
|
A:THR314
|
3.5
|
15.4
|
1.0
|
HB2
|
A:SER316
|
3.6
|
25.6
|
1.0
|
HA
|
A:THR309
|
3.6
|
23.2
|
1.0
|
CB
|
A:SER316
|
3.6
|
21.2
|
1.0
|
H
|
A:SER316
|
3.6
|
22.5
|
1.0
|
C
|
A:SER311
|
3.7
|
20.2
|
1.0
|
O
|
A:HOH911
|
3.7
|
23.1
|
1.0
|
CA
|
A:THR314
|
3.8
|
19.6
|
1.0
|
HB
|
A:THR314
|
3.8
|
18.5
|
1.0
|
HE1
|
A:MET534
|
3.9
|
25.1
|
1.0
|
HG1
|
A:THR309
|
3.9
|
21.9
|
1.0
|
H
|
A:SER311
|
4.0
|
23.5
|
1.0
|
N
|
A:SER316
|
4.0
|
18.7
|
1.0
|
N
|
A:SER311
|
4.0
|
19.6
|
1.0
|
N
|
A:THR314
|
4.0
|
18.0
|
1.0
|
CA
|
A:THR309
|
4.1
|
19.2
|
1.0
|
HE3
|
A:MET534
|
4.1
|
25.1
|
1.0
|
HB2
|
A:SER335
|
4.2
|
27.5
|
1.0
|
HE2
|
A:MET534
|
4.2
|
25.1
|
1.0
|
HB3
|
A:SER311
|
4.2
|
24.6
|
1.0
|
N
|
A:LEU315
|
4.2
|
20.1
|
1.0
|
CE
|
A:MET534
|
4.3
|
20.8
|
1.0
|
HB3
|
A:SER316
|
4.3
|
25.6
|
1.0
|
O
|
A:TYR308
|
4.3
|
21.0
|
1.0
|
C
|
A:ASN310
|
4.3
|
21.5
|
1.0
|
CA
|
A:SER311
|
4.4
|
18.4
|
1.0
|
HA
|
A:LEU315
|
4.4
|
25.5
|
1.0
|
CA
|
A:SER316
|
4.4
|
20.4
|
1.0
|
O
|
A:SER335
|
4.4
|
19.3
|
1.0
|
HA
|
A:ILE312
|
4.4
|
23.2
|
1.0
|
N
|
A:ASN310
|
4.4
|
17.1
|
1.0
|
HA
|
A:ASN310
|
4.5
|
19.6
|
1.0
|
OG1
|
A:THR309
|
4.6
|
18.2
|
1.0
|
CA
|
A:LEU315
|
4.6
|
21.2
|
1.0
|
C
|
A:LEU315
|
4.7
|
22.1
|
1.0
|
HA
|
A:SER316
|
4.7
|
24.6
|
1.0
|
CA
|
A:ASN310
|
4.7
|
16.3
|
1.0
|
HA
|
A:THR314
|
4.7
|
23.5
|
1.0
|
N
|
A:ILE312
|
4.7
|
19.2
|
1.0
|
CG2
|
A:THR314
|
4.8
|
19.0
|
1.0
|
CB
|
A:SER311
|
4.8
|
20.4
|
1.0
|
O
|
A:ASN310
|
4.9
|
18.9
|
1.0
|
HG23
|
A:THR314
|
4.9
|
22.8
|
1.0
|
CA
|
A:ILE312
|
4.9
|
19.3
|
1.0
|
H
|
A:LEU315
|
4.9
|
24.1
|
1.0
|
C
|
A:ILE312
|
4.9
|
18.2
|
1.0
|
HG21
|
A:THR314
|
5.0
|
22.8
|
1.0
|
|
Sodium binding site 2 out
of 3 in 7o1w
Go back to
Sodium Binding Sites List in 7o1w
Sodium binding site 2 out
of 3 in the X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 2 (MI307) Soaked at 1 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 1 M Nacl within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Na608
b:32.9
occ:0.32
|
O
|
A:SER544
|
2.1
|
27.1
|
1.0
|
O
|
A:HOH856
|
2.4
|
24.0
|
1.0
|
C
|
A:SER544
|
3.0
|
23.4
|
1.0
|
HB3
|
A:SER544
|
3.2
|
31.9
|
1.0
|
HA3
|
A:GLY545
|
3.3
|
30.8
|
1.0
|
HG
|
A:SER544
|
3.5
|
39.8
|
1.0
|
HB3
|
A:PRO508
|
3.7
|
33.8
|
1.0
|
HB2
|
A:PRO508
|
3.7
|
33.8
|
1.0
|
N
|
A:GLY545
|
3.8
|
26.2
|
1.0
|
CB
|
A:SER544
|
3.8
|
26.5
|
1.0
|
CA
|
A:SER544
|
3.9
|
26.5
|
1.0
|
CA
|
A:GLY545
|
4.0
|
25.6
|
1.0
|
OG
|
A:SER544
|
4.1
|
33.1
|
1.0
|
CB
|
A:PRO508
|
4.1
|
28.1
|
1.0
|
H
|
A:SER544
|
4.2
|
29.9
|
1.0
|
HA2
|
A:GLY545
|
4.3
|
30.8
|
1.0
|
N
|
A:SER544
|
4.3
|
24.9
|
1.0
|
HB3
|
A:ASP542
|
4.5
|
29.6
|
1.0
|
HG2
|
A:PRO508
|
4.5
|
29.7
|
1.0
|
O
|
A:ASP542
|
4.5
|
24.4
|
1.0
|
H
|
A:GLY545
|
4.6
|
31.5
|
1.0
|
HB2
|
A:SER544
|
4.7
|
31.9
|
1.0
|
OD1
|
A:ASP542
|
4.7
|
24.6
|
1.0
|
HA
|
A:SER544
|
4.8
|
31.9
|
1.0
|
HE3
|
A:MET509
|
4.8
|
37.1
|
0.3
|
CG
|
A:ASP542
|
4.9
|
25.2
|
1.0
|
CG
|
A:PRO508
|
4.9
|
24.7
|
1.0
|
|
Sodium binding site 3 out
of 3 in 7o1w
Go back to
Sodium Binding Sites List in 7o1w
Sodium binding site 3 out
of 3 in the X-Ray Structure of Furin in Complex with the Guanylhydrazone-Based Inhibitor 2 (MI307) Soaked at 1 M Nacl
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 2 (MI307) Soaked at 1 M Nacl within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Na609
b:40.6
occ:1.00
|
O
|
A:HOH818
|
2.2
|
31.8
|
1.0
|
O
|
A:HOH1028
|
2.2
|
42.8
|
1.0
|
O
|
A:HOH1059
|
2.3
|
44.5
|
1.0
|
O
|
A:THR413
|
2.4
|
25.0
|
1.0
|
O
|
A:HOH810
|
2.5
|
24.5
|
1.0
|
O
|
A:HOH1067
|
2.8
|
45.6
|
1.0
|
C
|
A:THR413
|
3.6
|
24.6
|
1.0
|
O
|
A:HOH882
|
3.6
|
35.0
|
1.0
|
HA
|
A:ASN414
|
3.8
|
28.6
|
1.0
|
O
|
A:HOH1013
|
3.9
|
31.4
|
1.0
|
HB
|
A:THR413
|
4.0
|
35.4
|
1.0
|
O
|
A:ASN414
|
4.2
|
23.9
|
1.0
|
C
|
A:ASN414
|
4.3
|
27.9
|
1.0
|
CA
|
A:ASN414
|
4.4
|
23.8
|
1.0
|
O
|
A:HOH932
|
4.4
|
32.8
|
1.0
|
N
|
A:ASN414
|
4.4
|
23.3
|
1.0
|
H
|
A:THR413
|
4.5
|
28.1
|
1.0
|
CA
|
A:THR413
|
4.6
|
23.6
|
1.0
|
HG22
|
A:THR413
|
4.6
|
34.7
|
1.0
|
HA
|
A:THR511
|
4.6
|
25.3
|
1.0
|
O
|
A:MET509
|
4.6
|
28.8
|
0.3
|
O
|
A:GLY510
|
4.6
|
23.9
|
1.0
|
CB
|
A:THR413
|
4.7
|
29.5
|
1.0
|
O
|
A:MET509
|
4.7
|
28.8
|
0.7
|
N
|
A:THR413
|
4.8
|
23.3
|
1.0
|
HA2
|
A:GLY415
|
4.8
|
28.5
|
1.0
|
C
|
A:GLY510
|
4.9
|
25.6
|
1.0
|
OG1
|
A:THR511
|
5.0
|
23.8
|
1.0
|
HA3
|
A:GLY510
|
5.0
|
32.0
|
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 18:14:28 2024
|