Chlorine in PDB 7qgw: Sulfonated Calpeptin Is A Promising Drug Candidate Against Sars-Cov-2 Infections
Enzymatic activity of Sulfonated Calpeptin Is A Promising Drug Candidate Against Sars-Cov-2 Infections
All present enzymatic activity of Sulfonated Calpeptin Is A Promising Drug Candidate Against Sars-Cov-2 Infections:
3.4.22.43;
Protein crystallography data
The structure of Sulfonated Calpeptin Is A Promising Drug Candidate Against Sars-Cov-2 Infections, PDB code: 7qgw
was solved by
J.Loboda,
K.Karnicar,
N.Lindic,
A.Usenik,
J.Lieske,
A.Meents,
S.Guenther,
P.Y.A.Reinke,
S.Falke,
W.Ewert,
D.Turk,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
47.12 /
1.30
|
|
Space group
|
P 43 21 2
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
94.24,
94.24,
126.96,
90,
90,
90
|
|
R / Rfree (%)
|
17.2 /
19.6
|
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Sulfonated Calpeptin Is A Promising Drug Candidate Against Sars-Cov-2 Infections
(pdb code 7qgw). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the
Sulfonated Calpeptin Is A Promising Drug Candidate Against Sars-Cov-2 Infections, PDB code: 7qgw:
Jump to Chlorine binding site number:
1;
2;
3;
4;
5;
6;
Chlorine binding site 1 out
of 6 in 7qgw
Go back to
Chlorine Binding Sites List in 7qgw
Chlorine binding site 1 out
of 6 in the Sulfonated Calpeptin Is A Promising Drug Candidate Against Sars-Cov-2 Infections
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Sulfonated Calpeptin Is A Promising Drug Candidate Against Sars-Cov-2 Infections within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl301
b:48.9
occ:1.00
|
HE22
|
A:GLN75
|
2.0
|
20.0
|
0.0
|
|
H1
|
A:HOH544
|
2.1
|
20.0
|
0.0
|
|
HZ2
|
A:LYS78
|
2.2
|
20.0
|
0.0
|
|
H2
|
A:HOH544
|
2.4
|
20.0
|
0.0
|
|
O
|
A:HOH544
|
2.7
|
24.1
|
1.0
|
|
NE2
|
A:GLN75
|
3.0
|
19.8
|
1.0
|
|
H1
|
A:HOH519
|
3.0
|
20.0
|
0.0
|
|
NZ
|
A:LYS78
|
3.0
|
36.6
|
1.0
|
|
HZ3
|
A:LYS78
|
3.1
|
20.0
|
0.0
|
|
H1
|
A:HOH574
|
3.1
|
20.0
|
0.0
|
|
H2
|
A:HOH574
|
3.2
|
20.0
|
0.0
|
|
HE21
|
A:GLN75
|
3.5
|
20.0
|
0.0
|
|
HD2
|
A:LYS78
|
3.5
|
20.0
|
0.0
|
|
O
|
A:HOH574
|
3.6
|
81.4
|
1.0
|
|
HZ1
|
A:LYS78
|
3.7
|
20.0
|
0.0
|
|
HA3
|
A:GLY111
|
3.7
|
20.0
|
0.0
|
|
HD3
|
A:LYS78
|
3.7
|
20.0
|
0.0
|
|
O
|
A:HOH519
|
3.7
|
39.7
|
1.0
|
|
HE1
|
A:PHE112
|
3.9
|
20.0
|
0.0
|
|
HA2
|
A:GLY111
|
3.9
|
20.0
|
0.0
|
|
CD
|
A:GLN75
|
3.9
|
19.0
|
1.0
|
|
CD
|
A:LYS78
|
4.0
|
21.6
|
1.0
|
|
OE1
|
A:GLN75
|
4.0
|
23.6
|
1.0
|
|
CE
|
A:LYS78
|
4.0
|
30.6
|
1.0
|
|
H2
|
A:HOH519
|
4.0
|
20.0
|
0.0
|
|
H2
|
A:HOH471
|
4.1
|
20.0
|
0.0
|
|
H1
|
A:HOH407
|
4.1
|
20.0
|
0.0
|
|
CA
|
A:GLY111
|
4.3
|
16.4
|
1.0
|
|
H
|
A:PHE112
|
4.3
|
20.0
|
0.0
|
|
HE2
|
A:LYS78
|
4.3
|
20.0
|
0.0
|
|
CE1
|
A:PHE112
|
4.3
|
15.4
|
1.0
|
|
H2
|
A:HOH407
|
4.4
|
20.0
|
0.0
|
|
HD1
|
A:PHE112
|
4.6
|
20.0
|
0.0
|
|
H1
|
A:HOH471
|
4.7
|
20.0
|
0.0
|
|
O
|
A:HOH407
|
4.8
|
32.6
|
1.0
|
|
CD1
|
A:PHE112
|
4.8
|
14.3
|
1.0
|
|
O
|
A:HOH471
|
4.8
|
58.8
|
1.0
|
|
O
|
A:THR110
|
4.9
|
18.7
|
1.0
|
|
HE3
|
A:LYS78
|
4.9
|
20.0
|
0.0
|
|
HA
|
A:GLN75
|
5.0
|
20.0
|
0.0
|
|
Chlorine binding site 2 out
of 6 in 7qgw
Go back to
Chlorine Binding Sites List in 7qgw
Chlorine binding site 2 out
of 6 in the Sulfonated Calpeptin Is A Promising Drug Candidate Against Sars-Cov-2 Infections
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of Sulfonated Calpeptin Is A Promising Drug Candidate Against Sars-Cov-2 Infections within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl302
b:20.9
occ:1.00
|
H
|
B:VAL238
|
2.2
|
20.0
|
0.0
|
|
H2
|
A:HOH587
|
2.2
|
20.0
|
0.0
|
|
H1
|
B:HOH675
|
2.4
|
20.0
|
0.0
|
|
C3
|
B:GOL506
|
2.5
|
42.6
|
1.0
|
|
HD22
|
A:ASN197
|
2.6
|
20.0
|
0.0
|
|
HG21
|
B:VAL238
|
3.0
|
20.0
|
0.0
|
|
HA
|
B:PRO237
|
3.0
|
20.0
|
0.0
|
|
HB3
|
B:PRO237
|
3.1
|
20.0
|
0.0
|
|
H1
|
A:HOH587
|
3.1
|
20.0
|
0.0
|
|
O
|
A:HOH587
|
3.1
|
54.7
|
1.0
|
|
C1
|
B:GOL506
|
3.1
|
34.7
|
1.0
|
|
N
|
B:VAL238
|
3.2
|
11.3
|
1.0
|
|
C2
|
B:GOL506
|
3.2
|
47.8
|
1.0
|
|
O
|
B:HOH675
|
3.3
|
22.3
|
1.0
|
|
H2
|
B:HOH675
|
3.3
|
20.0
|
0.0
|
|
HB
|
B:VAL238
|
3.4
|
20.0
|
0.0
|
|
ND2
|
A:ASN197
|
3.4
|
13.7
|
1.0
|
|
HH22
|
A:ARG8
|
3.5
|
20.0
|
0.0
|
|
HB2
|
A:ASN197
|
3.5
|
20.0
|
0.0
|
|
CA
|
B:PRO237
|
3.7
|
11.7
|
1.0
|
|
O3
|
B:GOL506
|
3.7
|
34.2
|
1.0
|
|
CB
|
B:PRO237
|
3.8
|
11.7
|
1.0
|
|
CG2
|
B:VAL238
|
3.9
|
13.5
|
1.0
|
|
HD21
|
A:ASN197
|
3.9
|
20.0
|
0.0
|
|
C
|
B:PRO237
|
4.0
|
11.2
|
1.0
|
|
CB
|
B:VAL238
|
4.0
|
12.7
|
1.0
|
|
O1
|
B:GOL506
|
4.0
|
24.8
|
1.0
|
|
NH2
|
A:ARG8
|
4.1
|
14.7
|
1.0
|
|
HB3
|
B:PRO414
|
4.2
|
20.0
|
0.0
|
|
CA
|
B:VAL238
|
4.2
|
12.5
|
1.0
|
|
HG23
|
B:VAL238
|
4.3
|
20.0
|
0.0
|
|
CG
|
A:ASN197
|
4.3
|
13.3
|
1.0
|
|
CB
|
A:ASN197
|
4.3
|
14.3
|
1.0
|
|
HG
|
A:SER196
|
4.4
|
20.0
|
0.0
|
|
HH21
|
A:ARG8
|
4.4
|
20.0
|
0.0
|
|
HE1
|
B:TYR421
|
4.5
|
20.0
|
0.0
|
|
HB2
|
B:PRO237
|
4.5
|
20.0
|
0.0
|
|
HH12
|
A:ARG8
|
4.5
|
20.0
|
0.0
|
|
O2
|
B:GOL506
|
4.5
|
46.8
|
1.0
|
|
HB3
|
A:ASN197
|
4.6
|
20.0
|
0.0
|
|
H2
|
A:HOH576
|
4.7
|
20.0
|
0.0
|
|
O
|
A:HOH576
|
4.7
|
35.7
|
1.0
|
|
HG3
|
B:PRO237
|
4.7
|
20.0
|
0.0
|
|
HG22
|
B:VAL238
|
4.7
|
20.0
|
0.0
|
|
H1
|
A:HOH679
|
4.7
|
20.0
|
0.0
|
|
HH
|
B:TYR421
|
4.9
|
20.0
|
0.0
|
|
O
|
B:VAL238
|
4.9
|
13.7
|
1.0
|
|
CG
|
B:PRO237
|
4.9
|
11.8
|
1.0
|
|
CZ
|
A:ARG8
|
4.9
|
13.5
|
1.0
|
|
O
|
A:SER196
|
4.9
|
14.6
|
1.0
|
|
HD1
|
A:TYR199
|
4.9
|
20.0
|
0.0
|
|
HA
|
B:VAL238
|
5.0
|
20.0
|
0.0
|
|
Chlorine binding site 3 out
of 6 in 7qgw
Go back to
Chlorine Binding Sites List in 7qgw
Chlorine binding site 3 out
of 6 in the Sulfonated Calpeptin Is A Promising Drug Candidate Against Sars-Cov-2 Infections
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 3 of Sulfonated Calpeptin Is A Promising Drug Candidate Against Sars-Cov-2 Infections within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl303
b:31.9
occ:1.00
|
HE22
|
A:GLN179
|
2.2
|
20.0
|
0.0
|
|
HZ1
|
A:LYS121
|
2.2
|
20.0
|
0.0
|
|
H1
|
A:HOH633
|
2.3
|
20.0
|
0.0
|
|
HZ2
|
A:LYS182
|
2.5
|
20.0
|
0.0
|
|
HZ3
|
A:LYS121
|
2.6
|
20.0
|
0.0
|
|
NZ
|
A:LYS121
|
2.9
|
36.7
|
1.0
|
|
H2
|
A:HOH633
|
2.9
|
20.0
|
0.0
|
|
HE1
|
A:MET124
|
3.0
|
20.0
|
0.0
|
|
O
|
A:HOH633
|
3.0
|
26.7
|
1.0
|
|
NE2
|
A:GLN179
|
3.1
|
51.5
|
1.0
|
|
HZ1
|
A:LYS204
|
3.2
|
20.0
|
0.0
|
|
HZ3
|
A:LYS204
|
3.2
|
20.0
|
0.0
|
|
HZ2
|
A:LYS121
|
3.3
|
20.0
|
0.0
|
|
HD3
|
A:LYS182
|
3.3
|
20.0
|
0.0
|
|
HD2
|
A:LYS182
|
3.4
|
20.0
|
0.0
|
|
NZ
|
A:LYS204
|
3.5
|
16.9
|
1.0
|
|
HZ2
|
A:LYS204
|
3.5
|
20.0
|
0.0
|
|
NZ
|
A:LYS182
|
3.5
|
24.6
|
1.0
|
|
HE21
|
A:GLN179
|
3.7
|
20.0
|
0.0
|
|
SD
|
A:MET124
|
3.7
|
17.7
|
1.0
|
|
CE
|
A:MET124
|
3.7
|
21.9
|
1.0
|
|
OD1
|
A:ASP205
|
3.8
|
20.9
|
1.0
|
|
H2
|
A:HOH434
|
3.8
|
20.0
|
0.0
|
|
CD
|
A:LYS182
|
3.8
|
19.6
|
1.0
|
|
HZ1
|
A:LYS182
|
3.9
|
20.0
|
0.0
|
|
CD
|
A:GLN179
|
3.9
|
44.8
|
1.0
|
|
OE1
|
A:GLN179
|
4.0
|
37.0
|
1.0
|
|
H2
|
A:HOH496
|
4.0
|
20.0
|
0.0
|
|
H1
|
A:HOH714
|
4.0
|
20.0
|
0.0
|
|
HE3
|
A:LYS121
|
4.1
|
20.0
|
0.0
|
|
CE
|
A:LYS121
|
4.1
|
51.1
|
1.0
|
|
HE2
|
A:MET124
|
4.1
|
20.0
|
0.0
|
|
HZ3
|
A:LYS182
|
4.1
|
20.0
|
0.0
|
|
O
|
A:HOH434
|
4.3
|
17.9
|
1.0
|
|
CE
|
A:LYS182
|
4.3
|
22.8
|
1.0
|
|
H1
|
A:HOH434
|
4.3
|
20.0
|
0.0
|
|
H2
|
A:HOH551
|
4.4
|
20.0
|
0.0
|
|
O
|
A:HOH496
|
4.5
|
18.1
|
1.0
|
|
H2
|
A:HOH469
|
4.6
|
20.0
|
0.0
|
|
H2
|
A:HOH417
|
4.6
|
20.0
|
0.0
|
|
HE3
|
A:MET124
|
4.7
|
20.0
|
0.0
|
|
H2
|
A:HOH714
|
4.7
|
20.0
|
0.0
|
|
HE2
|
A:LYS121
|
4.7
|
20.0
|
0.0
|
|
H1
|
A:HOH469
|
4.7
|
20.0
|
0.0
|
|
O
|
A:HOH469
|
4.8
|
21.1
|
1.0
|
|
O
|
A:HOH714
|
4.8
|
105.9
|
1.0
|
|
HA
|
A:GLN179
|
4.8
|
20.0
|
0.0
|
|
H1
|
A:HOH496
|
4.8
|
20.0
|
0.0
|
|
HD3
|
A:LYS121
|
4.8
|
20.0
|
0.0
|
|
O
|
A:HOH551
|
4.8
|
70.7
|
1.0
|
|
CG
|
A:ASP205
|
4.9
|
21.0
|
1.0
|
|
HE2
|
A:LYS182
|
5.0
|
20.0
|
0.0
|
|
CE
|
A:LYS204
|
5.0
|
15.7
|
1.0
|
|
CD
|
A:LYS121
|
5.0
|
50.5
|
1.0
|
|
Chlorine binding site 4 out
of 6 in 7qgw
Go back to
Chlorine Binding Sites List in 7qgw
Chlorine binding site 4 out
of 6 in the Sulfonated Calpeptin Is A Promising Drug Candidate Against Sars-Cov-2 Infections
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 4 of Sulfonated Calpeptin Is A Promising Drug Candidate Against Sars-Cov-2 Infections within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl306
b:20.3
occ:1.00
|
H
|
A:ALA71
|
2.1
|
20.0
|
0.0
|
|
H1
|
A:HOH591
|
2.1
|
20.0
|
0.0
|
|
H1
|
A:HOH430
|
2.1
|
20.0
|
0.0
|
|
H2
|
A:HOH702
|
2.6
|
20.0
|
0.0
|
|
HB3
|
A:PHE69
|
2.7
|
20.0
|
0.0
|
|
H
|
A:MET70
|
2.8
|
20.0
|
0.0
|
|
O
|
A:HOH591
|
2.9
|
25.8
|
1.0
|
|
H2
|
A:HOH591
|
2.9
|
20.0
|
0.0
|
|
O
|
A:HOH430
|
3.0
|
20.1
|
1.0
|
|
HB2
|
A:MET70
|
3.1
|
20.0
|
0.0
|
|
N
|
A:ALA71
|
3.1
|
11.5
|
1.0
|
|
H2
|
A:HOH430
|
3.2
|
20.0
|
0.0
|
|
N
|
A:MET70
|
3.3
|
10.9
|
1.0
|
|
HB2
|
A:ALA71
|
3.3
|
20.0
|
0.0
|
|
HB1
|
A:ALA71
|
3.3
|
20.0
|
0.0
|
|
HD1
|
A:PHE69
|
3.4
|
20.0
|
0.0
|
|
HE3
|
A:MET70
|
3.5
|
20.0
|
0.0
|
|
O
|
A:HOH702
|
3.5
|
46.2
|
1.0
|
|
CB
|
A:ALA71
|
3.7
|
14.8
|
1.0
|
|
CB
|
A:PHE69
|
3.7
|
13.4
|
1.0
|
|
CA
|
A:MET70
|
3.9
|
11.1
|
1.0
|
|
CB
|
A:MET70
|
3.9
|
11.3
|
1.0
|
|
C
|
A:PHE69
|
4.0
|
11.1
|
1.0
|
|
CA
|
A:ALA71
|
4.0
|
12.8
|
1.0
|
|
C
|
A:MET70
|
4.0
|
11.1
|
1.0
|
|
HA
|
A:PHE69
|
4.0
|
20.0
|
0.0
|
|
H1
|
A:HOH702
|
4.0
|
20.0
|
0.0
|
|
CA
|
A:PHE69
|
4.2
|
11.7
|
1.0
|
|
H2
|
A:HOH443
|
4.2
|
20.0
|
0.0
|
|
HG
|
A:SER217
|
4.2
|
20.0
|
0.0
|
|
CD1
|
A:PHE69
|
4.2
|
16.5
|
1.0
|
|
CE
|
A:MET70
|
4.3
|
12.4
|
1.0
|
|
H1
|
A:HOH443
|
4.3
|
20.0
|
0.0
|
|
H
|
A:ARG72
|
4.4
|
20.0
|
0.0
|
|
HB3
|
A:ALA215
|
4.4
|
20.0
|
0.0
|
|
HB2
|
A:PHE69
|
4.4
|
20.0
|
0.0
|
|
HE1
|
A:MET70
|
4.4
|
20.0
|
0.0
|
|
CG
|
A:PHE69
|
4.5
|
15.0
|
1.0
|
|
SD
|
A:MET70
|
4.5
|
10.6
|
1.0
|
|
H133
|
A:RN2309
|
4.5
|
20.0
|
0.0
|
|
H2
|
A:HOH718
|
4.5
|
20.0
|
0.0
|
|
HA
|
A:ALA71
|
4.6
|
20.0
|
0.0
|
|
HB3
|
A:MET70
|
4.7
|
20.0
|
0.0
|
|
H132
|
A:RN2309
|
4.7
|
20.0
|
0.0
|
|
HB3
|
A:ALA71
|
4.7
|
20.0
|
0.0
|
|
OG
|
A:SER217
|
4.7
|
14.0
|
1.0
|
|
O
|
A:HOH443
|
4.7
|
42.5
|
1.0
|
|
O
|
A:ALA215
|
4.7
|
16.9
|
1.0
|
|
H2
|
A:HOH482
|
4.8
|
20.0
|
0.0
|
|
O
|
A:PHE69
|
4.8
|
12.8
|
1.0
|
|
CG
|
A:MET70
|
4.8
|
10.7
|
1.0
|
|
HA
|
A:MET70
|
4.9
|
20.0
|
0.0
|
|
Chlorine binding site 5 out
of 6 in 7qgw
Go back to
Chlorine Binding Sites List in 7qgw
Chlorine binding site 5 out
of 6 in the Sulfonated Calpeptin Is A Promising Drug Candidate Against Sars-Cov-2 Infections
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 5 of Sulfonated Calpeptin Is A Promising Drug Candidate Against Sars-Cov-2 Infections within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl502
b:18.8
occ:1.00
|
H2
|
B:HOH779
|
2.2
|
20.0
|
0.0
|
|
H
|
B:ALA293
|
2.2
|
20.0
|
0.0
|
|
H2
|
B:HOH880
|
2.2
|
20.0
|
0.0
|
|
H2
|
B:HOH617
|
2.3
|
20.0
|
0.0
|
|
HB3
|
B:PHE291
|
2.7
|
20.0
|
0.0
|
|
H
|
B:MET292
|
2.8
|
20.0
|
0.0
|
|
H1
|
B:HOH880
|
2.9
|
20.0
|
0.0
|
|
O
|
B:HOH880
|
3.0
|
58.9
|
1.0
|
|
HB2
|
B:MET292
|
3.0
|
20.0
|
0.0
|
|
H1
|
B:HOH860
|
3.1
|
20.0
|
0.0
|
|
O
|
B:HOH779
|
3.1
|
24.4
|
1.0
|
|
N
|
B:ALA293
|
3.2
|
16.0
|
1.0
|
|
HE3
|
B:MET292
|
3.2
|
20.0
|
0.0
|
|
O
|
B:HOH617
|
3.2
|
19.5
|
1.0
|
|
N
|
B:MET292
|
3.3
|
13.4
|
1.0
|
|
H1
|
B:HOH779
|
3.3
|
20.0
|
0.0
|
|
H1
|
B:HOH617
|
3.3
|
20.0
|
0.0
|
|
HB2
|
B:ALA293
|
3.4
|
20.0
|
0.0
|
|
HD1
|
B:PHE291
|
3.4
|
20.0
|
0.0
|
|
HB1
|
B:ALA293
|
3.5
|
20.0
|
0.0
|
|
C3
|
B:GOL509
|
3.7
|
87.5
|
1.0
|
|
CB
|
B:PHE291
|
3.7
|
15.5
|
1.0
|
|
CB
|
B:ALA293
|
3.8
|
20.7
|
1.0
|
|
CA
|
B:MET292
|
3.9
|
14.9
|
1.0
|
|
CB
|
B:MET292
|
3.9
|
14.9
|
1.0
|
|
HA
|
B:PHE291
|
3.9
|
20.0
|
0.0
|
|
C
|
B:PHE291
|
3.9
|
14.5
|
1.0
|
|
O
|
B:HOH860
|
4.0
|
88.1
|
1.0
|
|
C
|
B:MET292
|
4.0
|
14.2
|
1.0
|
|
CA
|
B:PHE291
|
4.1
|
13.3
|
1.0
|
|
CA
|
B:ALA293
|
4.1
|
16.4
|
1.0
|
|
CE
|
B:MET292
|
4.1
|
15.3
|
1.0
|
|
H1
|
B:HOH941
|
4.1
|
20.0
|
0.0
|
|
H2
|
B:HOH860
|
4.2
|
20.0
|
0.0
|
|
CD1
|
B:PHE291
|
4.2
|
19.0
|
1.0
|
|
C2
|
B:GOL509
|
4.3
|
92.1
|
1.0
|
|
HG
|
B:SER439
|
4.3
|
20.0
|
0.0
|
|
HB2
|
B:PHE291
|
4.4
|
20.0
|
0.0
|
|
SD
|
B:MET292
|
4.4
|
14.2
|
1.0
|
|
H
|
B:ARG294
|
4.4
|
20.0
|
0.0
|
|
CG
|
B:PHE291
|
4.5
|
17.0
|
1.0
|
|
H132
|
B:RN2510
|
4.5
|
20.0
|
0.0
|
|
H133
|
B:RN2510
|
4.5
|
20.0
|
0.0
|
|
H1
|
B:HOH724
|
4.6
|
20.0
|
0.0
|
|
H2
|
B:HOH941
|
4.6
|
20.0
|
0.0
|
|
HE1
|
B:MET292
|
4.6
|
20.0
|
0.0
|
|
HB3
|
B:MET292
|
4.6
|
20.0
|
0.0
|
|
HA
|
B:ALA293
|
4.7
|
20.0
|
0.0
|
|
H2
|
B:HOH724
|
4.7
|
20.0
|
0.0
|
|
HB3
|
B:ALA437
|
4.7
|
20.0
|
0.0
|
|
O3
|
B:GOL509
|
4.7
|
88.3
|
1.0
|
|
CG
|
B:MET292
|
4.7
|
14.2
|
1.0
|
|
OG
|
B:SER439
|
4.7
|
19.0
|
1.0
|
|
O
|
B:PHE291
|
4.8
|
14.3
|
1.0
|
|
O
|
B:HOH941
|
4.8
|
50.8
|
1.0
|
|
HB3
|
B:ALA293
|
4.8
|
20.0
|
0.0
|
|
O
|
B:ALA437
|
4.9
|
19.9
|
1.0
|
|
HA
|
B:MET292
|
4.9
|
20.0
|
0.0
|
|
HE2
|
B:MET292
|
4.9
|
20.0
|
0.0
|
|
C13
|
B:RN2510
|
5.0
|
17.8
|
1.0
|
|
Chlorine binding site 6 out
of 6 in 7qgw
Go back to
Chlorine Binding Sites List in 7qgw
Chlorine binding site 6 out
of 6 in the Sulfonated Calpeptin Is A Promising Drug Candidate Against Sars-Cov-2 Infections
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 6 of Sulfonated Calpeptin Is A Promising Drug Candidate Against Sars-Cov-2 Infections within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl507
b:43.4
occ:1.00
|
H1
|
B:HOH823
|
2.1
|
20.0
|
0.0
|
|
HZ1
|
B:LYS343
|
2.2
|
20.0
|
0.0
|
|
HZ2
|
B:LYS404
|
2.3
|
20.0
|
0.0
|
|
HE22
|
B:GLN401
|
2.5
|
20.0
|
0.0
|
|
HZ3
|
B:LYS343
|
2.6
|
20.0
|
0.0
|
|
NZ
|
B:LYS343
|
2.8
|
64.8
|
1.0
|
|
O
|
B:HOH823
|
2.9
|
37.7
|
1.0
|
|
H2
|
B:HOH823
|
3.0
|
20.0
|
0.0
|
|
HZ1
|
B:LYS426
|
3.0
|
20.0
|
0.0
|
|
HE1
|
B:MET346
|
3.1
|
20.0
|
0.0
|
|
HZ3
|
B:LYS426
|
3.2
|
20.0
|
0.0
|
|
HZ2
|
B:LYS343
|
3.2
|
20.0
|
0.0
|
|
HD2
|
B:LYS404
|
3.3
|
20.0
|
0.0
|
|
H1
|
B:HOH636
|
3.3
|
20.0
|
0.0
|
|
NE2
|
B:GLN401
|
3.3
|
54.3
|
1.0
|
|
HZ2
|
B:LYS426
|
3.4
|
20.0
|
0.0
|
|
NZ
|
B:LYS404
|
3.4
|
29.4
|
1.0
|
|
NZ
|
B:LYS426
|
3.4
|
20.6
|
1.0
|
|
HD3
|
B:LYS404
|
3.4
|
20.0
|
0.0
|
|
H2
|
B:HOH743
|
3.5
|
20.0
|
0.0
|
|
SD
|
B:MET346
|
3.7
|
23.6
|
1.0
|
|
OD2
|
B:ASP427
|
3.7
|
25.5
|
1.0
|
|
CD
|
B:LYS404
|
3.7
|
26.6
|
1.0
|
|
HZ3
|
B:LYS404
|
3.8
|
20.0
|
0.0
|
|
OE1
|
B:GLN401
|
3.8
|
49.0
|
1.0
|
|
CE
|
B:MET346
|
3.9
|
24.0
|
1.0
|
|
H1
|
B:HOH910
|
3.9
|
20.0
|
0.0
|
|
HZ1
|
B:LYS404
|
3.9
|
20.0
|
0.0
|
|
HE21
|
B:GLN401
|
3.9
|
20.0
|
0.0
|
|
CD
|
B:GLN401
|
4.0
|
54.1
|
1.0
|
|
O
|
B:HOH790
|
4.1
|
98.2
|
1.0
|
|
CE
|
B:LYS343
|
4.1
|
62.3
|
1.0
|
|
H1
|
B:HOH790
|
4.1
|
20.0
|
0.0
|
|
HE2
|
B:LYS343
|
4.2
|
20.0
|
0.0
|
|
CE
|
B:LYS404
|
4.2
|
26.5
|
1.0
|
|
H1
|
B:HOH682
|
4.2
|
20.0
|
0.0
|
|
O
|
B:HOH636
|
4.2
|
28.5
|
1.0
|
|
H2
|
B:HOH790
|
4.2
|
20.0
|
0.0
|
|
O
|
B:HOH743
|
4.4
|
21.8
|
1.0
|
|
H2
|
B:HOH721
|
4.4
|
20.0
|
0.0
|
|
H1
|
B:HOH721
|
4.4
|
20.0
|
0.0
|
|
HE3
|
B:MET346
|
4.5
|
20.0
|
0.0
|
|
H1
|
B:HOH743
|
4.5
|
20.0
|
0.0
|
|
HE3
|
B:LYS343
|
4.6
|
20.0
|
0.0
|
|
H2
|
B:HOH636
|
4.6
|
20.0
|
0.0
|
|
HE2
|
B:MET346
|
4.6
|
20.0
|
0.0
|
|
O
|
B:HOH910
|
4.8
|
97.0
|
1.0
|
|
CG
|
B:ASP427
|
4.8
|
23.7
|
1.0
|
|
HE3
|
B:LYS404
|
4.9
|
20.0
|
0.0
|
|
CE
|
B:LYS426
|
4.9
|
19.4
|
1.0
|
|
HE2
|
B:LYS404
|
4.9
|
20.0
|
0.0
|
|
HA
|
B:GLN401
|
4.9
|
20.0
|
0.0
|
|
H2
|
B:HOH910
|
4.9
|
20.0
|
0.0
|
|
O
|
B:HOH721
|
4.9
|
45.8
|
1.0
|
|
Reference:
P.Y.A.Reinke,
S.Falke,
J.Lieske,
W.Ewert,
J.Loboda,
A.Rahmani Mashhour,
M.Hauser,
K.Karnicar,
N.Lindic,
A.Usenik,
M.Lach,
H.Boehler,
T.Beck,
R.Cox,
H.N.Chapman,
W.Hinrichs,
D.Turk,
S.Guenther,
A.Meents.
Sulfonated Calpeptin Is A Promising Drug Candidate Against Sars-Cov-2 Infections To Be Published.
Page generated: Tue Apr 4 21:26:03 2023
|
