Chlorine in PDB 6o5x: Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2
Protein crystallography data
The structure of Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2, PDB code: 6o5x
was solved by
J.Agniswamy,
Y.-F.Wang,
I.T.Weber,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
34.53 /
1.70
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
53.704,
60.358,
66.476,
90.00,
90.93,
90.00
|
R / Rfree (%)
|
17.6 /
21.2
|
Other elements in 6o5x:
The structure of Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2 also contains other interesting chemical elements:
Chlorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
12;
Binding sites:
The binding sites of Chlorine atom in the Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2
(pdb code 6o5x). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 12 binding sites of Chlorine where determined in the
Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2, PDB code: 6o5x:
Jump to Chlorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Chlorine binding site 1 out
of 12 in 6o5x
Go back to
Chlorine Binding Sites List in 6o5x
Chlorine binding site 1 out
of 12 in the Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2
![](/pictures/CL/pdb/o5/6o5x-CL-sphere_01.jpg) Mono view
![](/pictures/CL/pdb/o5/6o5x-CL-sphere_01_stereo.jpg) Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl101
b:29.3
occ:1.00
|
O
|
B:HOH239
|
3.1
|
28.8
|
1.0
|
N
|
A:ARG8
|
3.2
|
14.9
|
1.0
|
CA
|
A:GLN7
|
3.7
|
16.6
|
1.0
|
CB
|
A:GLN7
|
3.8
|
23.5
|
1.0
|
CD
|
D:PRO44
|
3.8
|
21.6
|
1.0
|
CG
|
D:PRO44
|
3.9
|
20.4
|
1.0
|
CG
|
A:ARG8
|
3.9
|
19.0
|
1.0
|
C
|
A:GLN7
|
4.0
|
15.9
|
1.0
|
O
|
A:HOH210
|
4.0
|
25.8
|
1.0
|
CB
|
A:ARG8
|
4.1
|
17.4
|
1.0
|
CA
|
A:ARG8
|
4.2
|
15.5
|
1.0
|
CD
|
A:ARG8
|
4.2
|
19.0
|
1.0
|
CG
|
A:GLN7
|
4.3
|
32.2
|
1.0
|
OE1
|
A:GLN7
|
4.6
|
52.4
|
1.0
|
NE
|
A:ARG8
|
4.7
|
18.4
|
1.0
|
NH2
|
B:ARG87
|
4.7
|
17.4
|
1.0
|
CD
|
A:GLN7
|
4.9
|
37.8
|
1.0
|
|
Chlorine binding site 2 out
of 12 in 6o5x
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Chlorine Binding Sites List in 6o5x
Chlorine binding site 2 out
of 12 in the Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2
![](/pictures/CL/pdb/o5/6o5x-CL-sphere_02.jpg) Mono view
![](/pictures/CL/pdb/o5/6o5x-CL-sphere_02_stereo.jpg) Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl102
b:24.4
occ:0.60
|
N
|
A:ARG41
|
3.1
|
21.8
|
1.0
|
CA
|
A:GLY40
|
3.6
|
19.5
|
1.0
|
CG
|
A:ARG41
|
3.7
|
27.6
|
1.0
|
C
|
A:GLY40
|
3.9
|
20.8
|
1.0
|
CB
|
A:ARG41
|
4.0
|
24.0
|
1.0
|
CD
|
A:ARG41
|
4.0
|
29.6
|
1.0
|
CA
|
A:ARG41
|
4.1
|
22.8
|
1.0
|
O
|
A:HOH231
|
4.6
|
37.1
|
1.0
|
O
|
A:HOH204
|
4.7
|
23.1
|
1.0
|
N
|
A:GLY40
|
4.9
|
19.4
|
1.0
|
|
Chlorine binding site 3 out
of 12 in 6o5x
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Chlorine Binding Sites List in 6o5x
Chlorine binding site 3 out
of 12 in the Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2
![](/pictures/CL/pdb/o5/6o5x-CL-sphere_03.jpg) Mono view
![](/pictures/CL/pdb/o5/6o5x-CL-sphere_03_stereo.jpg) Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 3 of Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl103
b:29.2
occ:0.90
|
N
|
A:VAL48
|
3.2
|
15.8
|
1.0
|
CA
|
B:0Q4101
|
3.5
|
18.6
|
1.0
|
N
|
B:0Q4101
|
3.5
|
20.3
|
1.0
|
O
|
B:HOH235
|
3.6
|
34.4
|
1.0
|
CA
|
A:ILE47
|
3.7
|
17.3
|
1.0
|
CB
|
B:0Q4101
|
3.8
|
21.4
|
1.0
|
CB
|
A:VAL48
|
3.9
|
15.6
|
1.0
|
CB
|
A:ILE47
|
3.9
|
19.6
|
1.0
|
C
|
A:ILE47
|
4.0
|
15.2
|
1.0
|
CA
|
A:VAL48
|
4.1
|
14.9
|
1.0
|
CG2
|
A:VAL48
|
4.2
|
17.7
|
1.0
|
O
|
A:VAL48
|
4.4
|
16.8
|
1.0
|
CG2
|
A:ILE47
|
4.5
|
19.4
|
1.0
|
O
|
A:LEU46
|
4.5
|
22.1
|
1.0
|
C
|
A:VAL48
|
4.8
|
16.5
|
1.0
|
C
|
B:0Q4101
|
4.9
|
20.3
|
1.0
|
OD2
|
A:ASP30
|
4.9
|
37.0
|
1.0
|
N
|
A:ILE47
|
5.0
|
16.1
|
1.0
|
|
Chlorine binding site 4 out
of 12 in 6o5x
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Chlorine Binding Sites List in 6o5x
Chlorine binding site 4 out
of 12 in the Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2
![](/pictures/CL/pdb/o5/6o5x-CL-sphere_04.jpg) Mono view
![](/pictures/CL/pdb/o5/6o5x-CL-sphere_04_stereo.jpg) Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 4 of Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl104
b:26.5
occ:1.00
|
N
|
A:THR12
|
3.2
|
17.0
|
1.0
|
CB
|
A:ALA67
|
3.6
|
27.0
|
1.0
|
CB
|
A:VAL11
|
3.7
|
17.6
|
1.0
|
CA
|
A:VAL11
|
3.7
|
15.8
|
1.0
|
CA
|
A:ALA67
|
3.8
|
23.7
|
1.0
|
OG1
|
A:THR12
|
3.9
|
28.4
|
1.0
|
CB
|
A:THR12
|
3.9
|
25.1
|
1.0
|
C
|
A:VAL11
|
4.0
|
16.2
|
1.0
|
CG1
|
A:VAL11
|
4.1
|
21.5
|
1.0
|
CA
|
A:THR12
|
4.2
|
20.4
|
1.0
|
O
|
A:THR12
|
4.6
|
22.8
|
1.0
|
N
|
A:ALA67
|
4.7
|
21.1
|
1.0
|
C
|
A:THR12
|
4.9
|
17.9
|
1.0
|
C
|
A:ALA67
|
4.9
|
25.9
|
1.0
|
|
Chlorine binding site 5 out
of 12 in 6o5x
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Chlorine Binding Sites List in 6o5x
Chlorine binding site 5 out
of 12 in the Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2
![](/pictures/CL/pdb/o5/6o5x-CL-sphere_05.jpg) Mono view
![](/pictures/CL/pdb/o5/6o5x-CL-sphere_05_stereo.jpg) Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 5 of Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl102
b:23.4
occ:1.00
|
N
|
B:THR74
|
3.2
|
12.1
|
1.0
|
O
|
B:HOH249
|
3.3
|
27.7
|
1.0
|
ND2
|
B:ASN88
|
3.3
|
14.3
|
1.0
|
CA
|
B:GLY73
|
3.6
|
12.1
|
1.0
|
CB
|
B:ASN88
|
3.9
|
13.3
|
1.0
|
CB
|
B:THR74
|
3.9
|
12.8
|
1.0
|
C
|
B:GLY73
|
3.9
|
10.5
|
1.0
|
OG1
|
B:THR74
|
4.0
|
14.7
|
1.0
|
CG
|
B:ASN88
|
4.1
|
13.2
|
1.0
|
CA
|
B:THR74
|
4.1
|
10.9
|
1.0
|
OE1
|
B:GLN92
|
4.3
|
30.5
|
1.0
|
O
|
B:ASN88
|
4.3
|
18.1
|
1.0
|
O
|
B:THR74
|
4.5
|
11.8
|
1.0
|
O
|
B:HOH225
|
4.6
|
14.8
|
1.0
|
CD2
|
B:LEU89
|
4.6
|
16.4
|
1.0
|
C
|
B:ASN88
|
4.7
|
15.6
|
1.0
|
CA
|
B:ASN88
|
4.8
|
13.3
|
1.0
|
C
|
B:THR74
|
4.8
|
12.1
|
1.0
|
N
|
B:GLY73
|
5.0
|
10.5
|
1.0
|
|
Chlorine binding site 6 out
of 12 in 6o5x
Go back to
Chlorine Binding Sites List in 6o5x
Chlorine binding site 6 out
of 12 in the Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2
![](/pictures/CL/pdb/o5/6o5x-CL-sphere_06.jpg) Mono view
![](/pictures/CL/pdb/o5/6o5x-CL-sphere_06_stereo.jpg) Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 6 of Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl103
b:26.5
occ:1.00
|
N
|
B:LYS55
|
3.2
|
14.5
|
1.0
|
CG2
|
B:VAL54
|
3.6
|
18.5
|
0.5
|
CA
|
B:VAL54
|
3.7
|
14.5
|
0.5
|
CB
|
B:LYS55
|
3.9
|
15.7
|
1.0
|
CA
|
B:VAL54
|
4.0
|
12.4
|
0.5
|
C
|
B:VAL54
|
4.0
|
13.5
|
0.5
|
CB
|
B:VAL54
|
4.1
|
15.8
|
0.5
|
C
|
B:VAL54
|
4.1
|
12.5
|
0.5
|
CG
|
B:LYS55
|
4.1
|
18.0
|
1.0
|
CA
|
B:LYS55
|
4.1
|
13.9
|
1.0
|
O
|
B:LYS55
|
4.5
|
13.8
|
1.0
|
CG1
|
B:VAL54
|
4.5
|
11.1
|
0.5
|
O
|
B:PHE53
|
4.7
|
15.0
|
1.0
|
CD
|
B:LYS55
|
4.7
|
24.8
|
1.0
|
C
|
B:LYS55
|
4.8
|
13.4
|
1.0
|
CB
|
B:VAL54
|
4.9
|
12.9
|
0.5
|
CG
|
B:PRO79
|
4.9
|
18.0
|
1.0
|
N
|
B:VAL54
|
5.0
|
13.2
|
0.5
|
|
Chlorine binding site 7 out
of 12 in 6o5x
Go back to
Chlorine Binding Sites List in 6o5x
Chlorine binding site 7 out
of 12 in the Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2
![](/pictures/CL/pdb/o5/6o5x-CL-sphere_07.jpg) Mono view
![](/pictures/CL/pdb/o5/6o5x-CL-sphere_07_stereo.jpg) Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 7 of Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl101
b:22.1
occ:1.00
|
OG1
|
C:THR4
|
3.0
|
14.4
|
1.0
|
N
|
C:TRP6
|
3.3
|
11.3
|
1.0
|
N
|
C:GLN7
|
3.4
|
13.2
|
1.0
|
C
|
C:THR4
|
3.7
|
13.1
|
1.0
|
O
|
C:THR4
|
3.7
|
13.5
|
1.0
|
CB
|
C:TRP6
|
3.7
|
15.3
|
1.0
|
CA
|
C:TRP6
|
3.7
|
13.4
|
1.0
|
N
|
C:LEU5
|
3.9
|
11.9
|
1.0
|
CB
|
C:THR4
|
3.9
|
14.4
|
1.0
|
C
|
C:TRP6
|
3.9
|
12.9
|
1.0
|
CE3
|
C:TRP6
|
4.1
|
16.6
|
1.0
|
C
|
C:LEU5
|
4.2
|
10.6
|
1.0
|
O
|
C:HOH204
|
4.2
|
18.7
|
1.0
|
CB
|
C:GLN7
|
4.2
|
19.3
|
1.0
|
CG
|
C:GLN7
|
4.2
|
30.4
|
1.0
|
OE1
|
C:GLN7
|
4.2
|
47.0
|
1.0
|
CA
|
C:THR4
|
4.3
|
12.5
|
1.0
|
CA
|
C:LEU5
|
4.4
|
11.2
|
1.0
|
CA
|
C:GLN7
|
4.4
|
13.3
|
1.0
|
O
|
C:HOH238
|
4.4
|
17.4
|
1.0
|
O
|
C:HOH203
|
4.5
|
12.7
|
1.0
|
O
|
C:GLN7
|
4.6
|
12.8
|
1.0
|
CG
|
C:TRP6
|
4.7
|
15.1
|
1.0
|
CD
|
C:GLN7
|
4.7
|
39.6
|
1.0
|
CD2
|
C:TRP6
|
4.8
|
15.3
|
1.0
|
N
|
C:THR4
|
4.8
|
12.3
|
1.0
|
C
|
C:GLN7
|
5.0
|
13.4
|
1.0
|
|
Chlorine binding site 8 out
of 12 in 6o5x
Go back to
Chlorine Binding Sites List in 6o5x
Chlorine binding site 8 out
of 12 in the Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2
![](/pictures/CL/pdb/o5/6o5x-CL-sphere_08.jpg) Mono view
![](/pictures/CL/pdb/o5/6o5x-CL-sphere_08_stereo.jpg) Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 8 of Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl102
b:30.6
occ:1.00
|
NH1
|
C:ARG8
|
3.1
|
19.7
|
1.0
|
NH2
|
C:ARG8
|
3.5
|
16.9
|
1.0
|
CD1
|
B:LEU46
|
3.6
|
20.4
|
1.0
|
CZ
|
C:ARG8
|
3.7
|
18.4
|
1.0
|
CG
|
B:LEU46
|
4.0
|
18.7
|
1.0
|
CB
|
B:PRO44
|
4.1
|
16.6
|
1.0
|
CD2
|
B:LEU46
|
4.4
|
21.8
|
1.0
|
CD
|
B:LYS55
|
4.4
|
24.8
|
1.0
|
CG
|
B:LYS55
|
4.5
|
18.0
|
1.0
|
CZ1
|
D:0Q4101
|
4.5
|
18.8
|
1.0
|
O
|
B:LYS45
|
4.6
|
12.7
|
1.0
|
C
|
B:PRO44
|
4.6
|
13.5
|
1.0
|
O
|
B:HOH246
|
4.7
|
33.0
|
1.0
|
CB5
|
D:0Q4101
|
4.7
|
17.8
|
1.0
|
C
|
B:LYS45
|
4.7
|
12.1
|
1.0
|
CE
|
B:LYS55
|
4.8
|
29.1
|
1.0
|
N
|
B:LYS45
|
4.8
|
12.6
|
1.0
|
CG
|
B:PRO44
|
4.9
|
16.7
|
1.0
|
O
|
C:HOH237
|
4.9
|
34.0
|
1.0
|
CA
|
B:PRO44
|
5.0
|
14.2
|
1.0
|
NE
|
C:ARG8
|
5.0
|
14.6
|
1.0
|
|
Chlorine binding site 9 out
of 12 in 6o5x
Go back to
Chlorine Binding Sites List in 6o5x
Chlorine binding site 9 out
of 12 in the Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2
![](/pictures/CL/pdb/o5/6o5x-CL-sphere_09.jpg) Mono view
![](/pictures/CL/pdb/o5/6o5x-CL-sphere_09_stereo.jpg) Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 9 of Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl103
b:22.4
occ:1.00
|
O
|
C:HOH227
|
3.2
|
30.9
|
1.0
|
N
|
C:VAL48
|
3.3
|
14.8
|
1.0
|
N
|
D:0Q4101
|
3.4
|
21.5
|
1.0
|
CA
|
C:ILE47
|
3.6
|
14.8
|
1.0
|
CG2
|
C:VAL48
|
3.6
|
23.5
|
1.0
|
CA
|
D:0Q4101
|
3.7
|
22.1
|
1.0
|
CB
|
C:ILE47
|
3.8
|
15.8
|
1.0
|
C
|
C:ILE47
|
3.9
|
13.9
|
1.0
|
CG2
|
C:ILE47
|
4.2
|
17.4
|
1.0
|
CB
|
D:0Q4101
|
4.3
|
24.7
|
0.5
|
CA
|
C:VAL48
|
4.4
|
15.5
|
1.0
|
O
|
C:VAL48
|
4.4
|
16.9
|
1.0
|
CB
|
D:0Q4101
|
4.4
|
24.2
|
0.5
|
CB
|
C:VAL48
|
4.4
|
22.1
|
1.0
|
O
|
C:LEU46
|
4.7
|
17.8
|
1.0
|
CG1
|
C:VAL48
|
4.7
|
24.4
|
1.0
|
C
|
C:VAL48
|
4.9
|
17.8
|
1.0
|
N
|
C:ILE47
|
4.9
|
13.2
|
1.0
|
C
|
D:0Q4101
|
4.9
|
21.2
|
1.0
|
|
Chlorine binding site 10 out
of 12 in 6o5x
Go back to
Chlorine Binding Sites List in 6o5x
Chlorine binding site 10 out
of 12 in the Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2
![](/pictures/CL/pdb/o5/6o5x-CL-sphere_10.jpg) Mono view
![](/pictures/CL/pdb/o5/6o5x-CL-sphere_10_stereo.jpg) Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 10 of Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl104
b:25.6
occ:0.80
|
O
|
D:HOH232
|
3.0
|
27.8
|
1.0
|
N
|
C:ARG8
|
3.2
|
13.0
|
1.0
|
CD
|
B:PRO44
|
3.7
|
15.5
|
1.0
|
CA
|
C:GLN7
|
3.8
|
13.3
|
1.0
|
CG
|
C:ARG8
|
3.9
|
12.9
|
1.0
|
CB
|
C:GLN7
|
3.9
|
19.3
|
1.0
|
C
|
C:GLN7
|
4.0
|
13.4
|
1.0
|
O
|
C:HOH210
|
4.1
|
25.6
|
1.0
|
CB
|
C:ARG8
|
4.1
|
11.6
|
1.0
|
CG
|
B:PRO44
|
4.2
|
16.7
|
1.0
|
CA
|
C:ARG8
|
4.2
|
13.2
|
1.0
|
CG
|
C:GLN7
|
4.4
|
30.4
|
1.0
|
CD
|
C:ARG8
|
4.5
|
14.6
|
1.0
|
NH2
|
D:ARG87
|
4.7
|
14.7
|
1.0
|
O
|
B:HOH214
|
4.8
|
23.4
|
1.0
|
NE
|
C:ARG8
|
4.9
|
14.6
|
1.0
|
|
Reference:
J.Agniswamy,
D.W.Kneller,
R.Brothers,
Y.F.Wang,
R.W.Harrison,
I.T.Weber.
Highly Drug-Resistant Hiv-1 Protease Mutant PRS17 Shows Enhanced Binding to Substrate Analogues. Acs Omega V. 4 8707 2019.
ISSN: ESSN 2470-1343
PubMed: 31172041
DOI: 10.1021/ACSOMEGA.9B00683
Page generated: Mon Jul 29 12:31:46 2024
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