Sodium in PDB 8okn: Crystal Structure of F2F-2020198-00X Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2.
Enzymatic activity of Crystal Structure of F2F-2020198-00X Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2.
All present enzymatic activity of Crystal Structure of F2F-2020198-00X Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2.:
3.4.22.69;
Protein crystallography data
The structure of Crystal Structure of F2F-2020198-00X Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2., PDB code: 8okn
was solved by
E.Costanzi,
N.Demitri,
P.Storici,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
41.36 /
1.35
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
67.848,
99.853,
104.367,
90,
90,
90
|
R / Rfree (%)
|
15.9 /
17.4
|
Other elements in 8okn:
The structure of Crystal Structure of F2F-2020198-00X Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2. also contains other interesting chemical elements:
Sodium Binding Sites:
The binding sites of Sodium atom in the Crystal Structure of F2F-2020198-00X Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2.
(pdb code 8okn). This binding sites where shown within
5.0 Angstroms radius around Sodium atom.
In total 3 binding sites of Sodium where determined in the
Crystal Structure of F2F-2020198-00X Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2., PDB code: 8okn:
Jump to Sodium binding site number:
1;
2;
3;
Sodium binding site 1 out
of 3 in 8okn
Go back to
Sodium Binding Sites List in 8okn
Sodium binding site 1 out
of 3 in the Crystal Structure of F2F-2020198-00X Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2.
Mono view
Stereo pair view
|
A full contact list of Sodium with other atoms in the Na binding
site number 1 of Crystal Structure of F2F-2020198-00X Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Na404
b:46.6
occ:1.00
|
OE1
|
A:GLU178
|
2.2
|
40.2
|
1.0
|
O
|
A:HOH516
|
2.3
|
25.2
|
1.0
|
O
|
A:HOH779
|
2.5
|
23.3
|
1.0
|
O
|
A:HOH807
|
2.7
|
33.9
|
1.0
|
HB2
|
A:GLU178
|
2.9
|
24.0
|
1.0
|
CD
|
A:GLU178
|
2.9
|
44.9
|
1.0
|
HG3
|
A:GLU178
|
3.0
|
29.3
|
1.0
|
O
|
A:HOH825
|
3.1
|
43.4
|
1.0
|
HB2
|
A:ARG105
|
3.2
|
17.9
|
1.0
|
CG
|
A:GLU178
|
3.3
|
24.4
|
1.0
|
OD2
|
A:ASP176
|
3.3
|
17.9
|
1.0
|
CB
|
A:GLU178
|
3.5
|
20.0
|
1.0
|
CG
|
A:ASP176
|
3.7
|
15.9
|
1.0
|
OE2
|
A:GLU178
|
3.9
|
53.8
|
1.0
|
HB3
|
A:GLU178
|
4.0
|
24.0
|
1.0
|
OD1
|
A:ASP176
|
4.1
|
14.3
|
1.0
|
HD2
|
A:ARG105
|
4.1
|
20.0
|
1.0
|
H
|
A:GLU178
|
4.1
|
17.1
|
1.0
|
O
|
A:HOH770
|
4.1
|
43.2
|
1.0
|
CB
|
A:ARG105
|
4.2
|
14.9
|
1.0
|
HB2
|
A:ASP176
|
4.2
|
15.3
|
1.0
|
HG2
|
A:GLU178
|
4.2
|
29.3
|
1.0
|
HB3
|
A:ARG105
|
4.3
|
17.9
|
1.0
|
H
|
A:ARG105
|
4.5
|
15.8
|
1.0
|
CB
|
A:ASP176
|
4.6
|
12.8
|
1.0
|
N
|
A:GLU178
|
4.7
|
14.3
|
1.0
|
CA
|
A:GLU178
|
4.7
|
15.6
|
1.0
|
OD1
|
A:ASN180
|
4.8
|
28.9
|
1.0
|
N
|
A:ARG105
|
4.8
|
13.2
|
1.0
|
CD
|
A:ARG105
|
4.8
|
16.7
|
1.0
|
HB3
|
A:ASP176
|
4.9
|
15.3
|
1.0
|
O
|
A:HOH642
|
4.9
|
16.8
|
1.0
|
HH11
|
A:ARG105
|
5.0
|
18.1
|
1.0
|
HD3
|
A:ARG105
|
5.0
|
20.0
|
1.0
|
|
Sodium binding site 2 out
of 3 in 8okn
Go back to
Sodium Binding Sites List in 8okn
Sodium binding site 2 out
of 3 in the Crystal Structure of F2F-2020198-00X Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2.
Mono view
Stereo pair view
|
A full contact list of Sodium with other atoms in the Na binding
site number 2 of Crystal Structure of F2F-2020198-00X Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Na405
b:56.5
occ:1.00
|
OD1
|
A:ASP48
|
2.4
|
44.8
|
1.0
|
HA
|
A:ASP48
|
2.6
|
44.0
|
1.0
|
O
|
A:HOH688
|
2.7
|
23.6
|
1.0
|
CG
|
A:ASP48
|
3.3
|
43.2
|
1.0
|
HD21
|
A:LEU57
|
3.3
|
32.4
|
1.0
|
O
|
A:HOH508
|
3.4
|
50.7
|
1.0
|
CA
|
A:ASP48
|
3.4
|
36.6
|
1.0
|
HB3
|
A:ASP48
|
3.5
|
34.7
|
1.0
|
HA
|
A:PRO52
|
3.5
|
25.4
|
1.0
|
CB
|
A:ASP48
|
3.6
|
28.9
|
1.0
|
HD11
|
A:LEU57
|
3.8
|
26.1
|
1.0
|
O
|
A:ASP48
|
4.1
|
32.9
|
1.0
|
H
|
A:ASN53
|
4.1
|
23.4
|
1.0
|
CD2
|
A:LEU57
|
4.3
|
27.0
|
1.0
|
C
|
A:ASP48
|
4.3
|
30.6
|
1.0
|
O
|
A:HOH583
|
4.3
|
31.5
|
1.0
|
O
|
A:HOH513
|
4.4
|
31.4
|
1.0
|
N
|
A:ASP48
|
4.4
|
36.7
|
1.0
|
OD2
|
A:ASP48
|
4.4
|
34.9
|
1.0
|
CA
|
A:PRO52
|
4.5
|
21.2
|
1.0
|
HB2
|
A:ASP48
|
4.6
|
34.7
|
1.0
|
HG
|
A:LEU57
|
4.6
|
24.9
|
1.0
|
CD1
|
A:LEU57
|
4.6
|
21.7
|
1.0
|
HD23
|
A:LEU57
|
4.6
|
32.4
|
1.0
|
HB3
|
A:PRO52
|
4.6
|
28.3
|
1.0
|
HG2
|
A:GLU47
|
4.7
|
76.6
|
1.0
|
CG
|
A:LEU57
|
4.8
|
20.7
|
1.0
|
H
|
A:ASP48
|
4.8
|
44.0
|
1.0
|
O
|
A:GLU47
|
4.8
|
49.4
|
1.0
|
HD22
|
A:LEU57
|
4.8
|
32.4
|
1.0
|
O
|
A:ASN51
|
4.9
|
23.4
|
1.0
|
N
|
A:ASN53
|
4.9
|
19.5
|
1.0
|
C
|
A:GLU47
|
4.9
|
47.3
|
1.0
|
|
Sodium binding site 3 out
of 3 in 8okn
Go back to
Sodium Binding Sites List in 8okn
Sodium binding site 3 out
of 3 in the Crystal Structure of F2F-2020198-00X Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2.
Mono view
Stereo pair view
|
A full contact list of Sodium with other atoms in the Na binding
site number 3 of Crystal Structure of F2F-2020198-00X Bound to the Main Protease (3CLPRO/Mpro) of Sars-Cov-2. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Na404
b:23.6
occ:1.00
|
OD1
|
B:ASN221
|
2.2
|
20.3
|
1.0
|
OD1
|
B:ASP263
|
2.2
|
28.4
|
1.0
|
O
|
B:PHE223
|
2.3
|
16.9
|
1.0
|
O
|
B:HOH534
|
2.3
|
20.2
|
1.0
|
O
|
B:ASN221
|
2.7
|
18.5
|
1.0
|
O
|
B:ASP263
|
2.9
|
22.9
|
1.0
|
HB3
|
B:ALA266
|
3.0
|
30.7
|
1.0
|
H
|
B:PHE223
|
3.1
|
19.8
|
1.0
|
H
|
B:ASN221
|
3.2
|
22.2
|
1.0
|
CG
|
B:ASN221
|
3.3
|
20.5
|
1.0
|
C
|
B:PHE223
|
3.4
|
17.1
|
1.0
|
C
|
B:ASN221
|
3.4
|
16.2
|
1.0
|
CG
|
B:ASP263
|
3.4
|
28.1
|
1.0
|
N
|
B:PHE223
|
3.4
|
16.5
|
1.0
|
HA
|
B:ASP263
|
3.4
|
29.7
|
1.0
|
C
|
B:ASP263
|
3.7
|
23.1
|
1.0
|
N
|
B:ASN221
|
3.9
|
18.5
|
1.0
|
CA
|
B:PHE223
|
3.9
|
17.0
|
1.0
|
CB
|
B:ALA266
|
3.9
|
25.6
|
1.0
|
CA
|
B:ASP263
|
3.9
|
24.8
|
1.0
|
HB2
|
B:PHE223
|
4.0
|
20.6
|
1.0
|
CA
|
B:ASN221
|
4.0
|
17.1
|
1.0
|
H
|
B:SER267
|
4.0
|
25.5
|
1.0
|
HB1
|
B:ALA266
|
4.0
|
30.7
|
1.0
|
C
|
B:ARG222
|
4.1
|
16.5
|
1.0
|
HD21
|
B:ASN221
|
4.1
|
26.4
|
1.0
|
O
|
B:HOH595
|
4.1
|
32.4
|
1.0
|
ND2
|
B:ASN221
|
4.2
|
22.0
|
1.0
|
N
|
B:ARG222
|
4.2
|
15.8
|
1.0
|
HG
|
B:SER267
|
4.2
|
26.1
|
1.0
|
CB
|
B:ASN221
|
4.2
|
17.4
|
1.0
|
OG
|
B:SER267
|
4.2
|
21.8
|
1.0
|
CB
|
B:ASP263
|
4.2
|
25.6
|
1.0
|
OD2
|
B:ASP263
|
4.3
|
33.1
|
1.0
|
HA
|
B:THR224
|
4.3
|
22.9
|
1.0
|
N
|
B:SER267
|
4.4
|
21.2
|
1.0
|
HB2
|
B:ALA266
|
4.5
|
30.7
|
1.0
|
CB
|
B:PHE223
|
4.5
|
17.1
|
1.0
|
N
|
B:THR224
|
4.5
|
17.7
|
1.0
|
CA
|
B:ARG222
|
4.6
|
16.1
|
1.0
|
HA
|
B:ARG222
|
4.6
|
19.4
|
1.0
|
HB2
|
B:ASN221
|
4.7
|
20.9
|
1.0
|
HA
|
B:PHE223
|
4.7
|
20.4
|
1.0
|
H
|
B:ALA266
|
4.8
|
26.5
|
1.0
|
C
|
B:ALA266
|
4.8
|
22.0
|
1.0
|
O
|
B:ARG222
|
4.8
|
16.9
|
1.0
|
N
|
B:MET264
|
4.8
|
22.0
|
1.0
|
HB2
|
B:ASP263
|
4.8
|
30.7
|
1.0
|
CA
|
B:ALA266
|
4.8
|
22.9
|
1.0
|
HA
|
B:MET264
|
4.8
|
24.6
|
1.0
|
H
|
B:ARG222
|
4.8
|
18.9
|
1.0
|
HA
|
B:LEU220
|
4.8
|
22.1
|
1.0
|
HB3
|
B:ASP263
|
4.9
|
30.7
|
1.0
|
HA
|
B:ASN221
|
4.9
|
20.6
|
1.0
|
HB3
|
B:ASN221
|
4.9
|
20.9
|
1.0
|
CA
|
B:THR224
|
4.9
|
19.1
|
1.0
|
HD22
|
B:ASN221
|
4.9
|
26.4
|
1.0
|
HA
|
B:SER267
|
5.0
|
25.7
|
1.0
|
|
Reference:
I.Stefanelli,
A.Corona,
C.Cerchia,
E.Cassese,
S.Improta,
E.Costanzi,
S.Pelliccia,
S.Morasso,
F.Esposito,
A.Paulis,
S.Scognamiglio,
F.S.Di Leva,
P.Storici,
M.Brindisi,
E.Tramontano,
R.Cannalire,
V.Summa.
Broad-Spectrum Coronavirus 3C-Like Protease Peptidomimetic Inhibitors Effectively Block Sars-Cov-2 Replication in Cells: Design, Synthesis, Biological Evaluation, and X-Ray Structure Determination. Eur.J.Med.Chem. V. 253 15311 2023.
ISSN: ISSN 0223-5234
PubMed: 37043904
DOI: 10.1016/J.EJMECH.2023.115311
Page generated: Wed Oct 9 12:46:02 2024
|