Fluorine in PDB 6p6t: Hcv NS3/4A Protease Domain of Genotype 4A in Complex with Glecaprevir
Enzymatic activity of Hcv NS3/4A Protease Domain of Genotype 4A in Complex with Glecaprevir
All present enzymatic activity of Hcv NS3/4A Protease Domain of Genotype 4A in Complex with Glecaprevir:
3.4.21.98;
3.6.1.15;
3.6.4.13;
Protein crystallography data
The structure of Hcv NS3/4A Protease Domain of Genotype 4A in Complex with Glecaprevir, PDB code: 6p6t
was solved by
J.Timm,
C.A.Schiffer,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
30.50 /
2.30
|
|
Space group
|
P 21 21 21
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
44.093,
62.060,
60.989,
90.00,
90.00,
90.00
|
|
R / Rfree (%)
|
16.9 /
21.5
|
Other elements in 6p6t:
The structure of Hcv NS3/4A Protease Domain of Genotype 4A in Complex with Glecaprevir also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Hcv NS3/4A Protease Domain of Genotype 4A in Complex with Glecaprevir
(pdb code 6p6t). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the
Hcv NS3/4A Protease Domain of Genotype 4A in Complex with Glecaprevir, PDB code: 6p6t:
Jump to Fluorine binding site number:
1;
2;
3;
4;
Fluorine binding site 1 out
of 4 in 6p6t
Go back to
Fluorine Binding Sites List in 6p6t
Fluorine binding site 1 out
of 4 in the Hcv NS3/4A Protease Domain of Genotype 4A in Complex with Glecaprevir
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Hcv NS3/4A Protease Domain of Genotype 4A in Complex with Glecaprevir within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1202
b:20.5
occ:1.00
|
F15
|
A:O311202
|
0.0
|
20.5
|
1.0
|
|
C14
|
A:O311202
|
1.4
|
20.3
|
1.0
|
|
H141
|
A:O311202
|
1.9
|
24.4
|
1.0
|
|
F16
|
A:O311202
|
2.3
|
18.6
|
1.0
|
|
C13
|
A:O311202
|
2.4
|
15.9
|
1.0
|
|
HB2
|
A:LEU1135
|
2.6
|
26.5
|
1.0
|
|
H131
|
A:O311202
|
2.6
|
19.2
|
1.0
|
|
HB2
|
A:ALA1157
|
2.6
|
23.8
|
1.0
|
|
HZ
|
A:PHE1154
|
2.7
|
26.4
|
1.0
|
|
HB3
|
A:LEU1135
|
3.0
|
26.5
|
1.0
|
|
HD12
|
A:ILE1132
|
3.0
|
35.4
|
1.0
|
|
HD11
|
A:ILE1132
|
3.1
|
35.4
|
1.0
|
|
HB3
|
A:ALA1157
|
3.2
|
23.8
|
1.0
|
|
CB
|
A:LEU1135
|
3.2
|
22.0
|
1.0
|
|
CB
|
A:ALA1157
|
3.3
|
19.8
|
1.0
|
|
C12
|
A:O311202
|
3.4
|
21.5
|
1.0
|
|
CZ
|
A:PHE1154
|
3.4
|
21.9
|
1.0
|
|
H122
|
A:O311202
|
3.5
|
25.9
|
1.0
|
|
CD1
|
A:ILE1132
|
3.5
|
29.4
|
1.0
|
|
HD12
|
A:LEU1135
|
3.6
|
28.3
|
1.0
|
|
HE2
|
A:PHE1154
|
3.7
|
26.7
|
1.0
|
|
C11
|
A:O311202
|
3.8
|
17.4
|
1.0
|
|
HB1
|
A:ALA1157
|
3.8
|
23.8
|
1.0
|
|
C
|
A:LEU1135
|
3.9
|
22.0
|
1.0
|
|
HD13
|
A:LEU1135
|
3.9
|
28.3
|
1.0
|
|
CE2
|
A:PHE1154
|
3.9
|
22.1
|
1.0
|
|
HG13
|
A:ILE1132
|
3.9
|
40.1
|
1.0
|
|
O
|
A:LEU1135
|
4.0
|
19.0
|
1.0
|
|
H121
|
A:O311202
|
4.0
|
25.9
|
1.0
|
|
CD1
|
A:LEU1135
|
4.1
|
23.5
|
1.0
|
|
O10
|
A:O311202
|
4.1
|
16.3
|
1.0
|
|
CA
|
A:LEU1135
|
4.2
|
24.5
|
1.0
|
|
HA
|
A:LYS1136
|
4.2
|
26.3
|
1.0
|
|
CG
|
A:LEU1135
|
4.2
|
21.1
|
1.0
|
|
HD13
|
A:ILE1132
|
4.2
|
35.4
|
1.0
|
|
N
|
A:LYS1136
|
4.3
|
21.2
|
1.0
|
|
H571
|
A:O311202
|
4.3
|
25.1
|
1.0
|
|
CG1
|
A:ILE1132
|
4.3
|
33.4
|
1.0
|
|
C09
|
A:O311202
|
4.4
|
18.0
|
1.0
|
|
CE1
|
A:PHE1154
|
4.4
|
16.5
|
1.0
|
|
H
|
A:ALA1157
|
4.5
|
24.7
|
1.0
|
|
CA
|
A:ALA1157
|
4.5
|
26.4
|
1.0
|
|
N
|
A:ALA1157
|
4.5
|
20.5
|
1.0
|
|
HE1
|
A:PHE1154
|
4.6
|
19.9
|
1.0
|
|
H
|
A:LYS1136
|
4.6
|
25.6
|
1.0
|
|
H573
|
A:O311202
|
4.6
|
25.1
|
1.0
|
|
O
|
A:ILE1132
|
4.6
|
25.2
|
1.0
|
|
HG
|
A:LEU1135
|
4.7
|
25.4
|
1.0
|
|
HA
|
A:ILE1132
|
4.7
|
38.7
|
1.0
|
|
CA
|
A:LYS1136
|
4.8
|
21.8
|
1.0
|
|
N17
|
A:O311202
|
4.8
|
21.6
|
1.0
|
|
HA
|
A:LEU1135
|
4.8
|
29.5
|
1.0
|
|
HG12
|
A:ILE1132
|
4.8
|
40.1
|
1.0
|
|
H
|
A:LEU1135
|
4.8
|
26.5
|
1.0
|
|
C57
|
A:O311202
|
4.9
|
20.8
|
1.0
|
|
HA
|
A:ALA1157
|
4.9
|
31.9
|
1.0
|
|
O26
|
A:O311202
|
4.9
|
19.6
|
1.0
|
|
HB2
|
A:ALA1164
|
5.0
|
36.7
|
1.0
|
|
HD11
|
A:LEU1135
|
5.0
|
28.3
|
1.0
|
|
Fluorine binding site 2 out
of 4 in 6p6t
Go back to
Fluorine Binding Sites List in 6p6t
Fluorine binding site 2 out
of 4 in the Hcv NS3/4A Protease Domain of Genotype 4A in Complex with Glecaprevir
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Hcv NS3/4A Protease Domain of Genotype 4A in Complex with Glecaprevir within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1202
b:18.6
occ:1.00
|
F16
|
A:O311202
|
0.0
|
18.6
|
1.0
|
|
C14
|
A:O311202
|
1.4
|
20.3
|
1.0
|
|
H141
|
A:O311202
|
1.9
|
24.4
|
1.0
|
|
F15
|
A:O311202
|
2.3
|
20.5
|
1.0
|
|
C13
|
A:O311202
|
2.4
|
15.9
|
1.0
|
|
H131
|
A:O311202
|
2.8
|
19.2
|
1.0
|
|
HA
|
A:LYS1136
|
2.9
|
26.3
|
1.0
|
|
O10
|
A:O311202
|
3.1
|
16.3
|
1.0
|
|
C11
|
A:O311202
|
3.1
|
17.4
|
1.0
|
|
O
|
A:HOH1399
|
3.1
|
40.1
|
1.0
|
|
C09
|
A:O311202
|
3.2
|
18.0
|
1.0
|
|
HD11
|
A:ILE1132
|
3.4
|
35.4
|
1.0
|
|
HG13
|
A:ILE1132
|
3.5
|
40.1
|
1.0
|
|
H571
|
A:O311202
|
3.6
|
25.1
|
1.0
|
|
C12
|
A:O311202
|
3.6
|
21.5
|
1.0
|
|
O19
|
A:O311202
|
3.7
|
17.7
|
1.0
|
|
CA
|
A:LYS1136
|
3.7
|
21.8
|
1.0
|
|
H122
|
A:O311202
|
3.8
|
25.9
|
1.0
|
|
HD12
|
A:ILE1132
|
3.9
|
35.4
|
1.0
|
|
N
|
A:LYS1136
|
3.9
|
21.2
|
1.0
|
|
HB2
|
A:LEU1135
|
4.0
|
26.5
|
1.0
|
|
CD1
|
A:ILE1132
|
4.0
|
29.4
|
1.0
|
|
N17
|
A:O311202
|
4.0
|
21.6
|
1.0
|
|
HB2
|
A:LYS1136
|
4.1
|
36.0
|
1.0
|
|
C
|
A:LEU1135
|
4.2
|
22.0
|
1.0
|
|
O
|
A:LEU1135
|
4.2
|
19.0
|
1.0
|
|
CG1
|
A:ILE1132
|
4.2
|
33.4
|
1.0
|
|
O
|
A:HOH1420
|
4.2
|
38.7
|
1.0
|
|
N08
|
A:O311202
|
4.2
|
16.8
|
1.0
|
|
C18
|
A:O311202
|
4.3
|
19.6
|
1.0
|
|
H
|
A:LYS1136
|
4.3
|
25.6
|
1.0
|
|
HG3
|
A:LYS1136
|
4.3
|
37.7
|
0.7
|
|
H
|
A:GLY1137
|
4.3
|
26.2
|
1.0
|
|
HB3
|
A:ALA1157
|
4.3
|
23.8
|
1.0
|
|
HG12
|
A:ILE1132
|
4.4
|
40.1
|
1.0
|
|
CB
|
A:LYS1136
|
4.4
|
29.9
|
1.0
|
|
HB2
|
A:ALA1157
|
4.4
|
23.8
|
1.0
|
|
C57
|
A:O311202
|
4.5
|
20.8
|
1.0
|
|
H121
|
A:O311202
|
4.5
|
25.9
|
1.0
|
|
H573
|
A:O311202
|
4.5
|
25.1
|
1.0
|
|
O
|
A:ILE1132
|
4.6
|
25.2
|
1.0
|
|
H561
|
A:O311202
|
4.6
|
27.6
|
1.0
|
|
O26
|
A:O311202
|
4.6
|
19.6
|
1.0
|
|
HB3
|
A:LEU1135
|
4.6
|
26.5
|
1.0
|
|
H081
|
A:O311202
|
4.6
|
20.2
|
1.0
|
|
O07
|
A:O311202
|
4.6
|
22.3
|
1.0
|
|
CB
|
A:LEU1135
|
4.7
|
22.0
|
1.0
|
|
HZ
|
A:PHE1154
|
4.8
|
26.4
|
1.0
|
|
H171
|
A:O311202
|
4.8
|
26.0
|
1.0
|
|
C
|
A:LYS1136
|
4.9
|
20.6
|
1.0
|
|
CG
|
A:LYS1136
|
4.9
|
31.3
|
0.7
|
|
CB
|
A:ALA1157
|
4.9
|
19.8
|
1.0
|
|
H572
|
A:O311202
|
4.9
|
25.1
|
1.0
|
|
N
|
A:GLY1137
|
4.9
|
21.7
|
1.0
|
|
HD13
|
A:ILE1132
|
4.9
|
35.4
|
1.0
|
|
Fluorine binding site 3 out
of 4 in 6p6t
Go back to
Fluorine Binding Sites List in 6p6t
Fluorine binding site 3 out
of 4 in the Hcv NS3/4A Protease Domain of Genotype 4A in Complex with Glecaprevir
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Hcv NS3/4A Protease Domain of Genotype 4A in Complex with Glecaprevir within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1202
b:24.6
occ:1.00
|
F53
|
A:O311202
|
0.0
|
24.6
|
1.0
|
|
C41
|
A:O311202
|
1.4
|
22.3
|
1.0
|
|
F54
|
A:O311202
|
2.2
|
26.7
|
1.0
|
|
C42
|
A:O311202
|
2.3
|
23.0
|
1.0
|
|
C40
|
A:O311202
|
2.4
|
21.2
|
1.0
|
|
HB2
|
A:ALA1156
|
2.4
|
24.9
|
1.0
|
|
HG2
|
A:ARG1155
|
2.7
|
23.3
|
1.0
|
|
H401
|
A:O311202
|
2.7
|
25.5
|
1.0
|
|
O52
|
A:O311202
|
2.8
|
20.5
|
1.0
|
|
H201
|
A:O311202
|
2.9
|
27.7
|
1.0
|
|
C51
|
A:O311202
|
2.9
|
20.3
|
1.0
|
|
C39
|
A:O311202
|
3.3
|
23.9
|
1.0
|
|
CB
|
A:ALA1156
|
3.3
|
20.7
|
1.0
|
|
HG3
|
A:ARG1155
|
3.4
|
23.3
|
1.0
|
|
N43
|
A:O311202
|
3.5
|
26.7
|
1.0
|
|
CG
|
A:ARG1155
|
3.5
|
19.3
|
1.0
|
|
H391
|
A:O311202
|
3.5
|
28.8
|
1.0
|
|
OD2
|
A:ASP1081
|
3.6
|
18.3
|
1.0
|
|
O
|
A:ARG1155
|
3.6
|
16.1
|
1.0
|
|
HB1
|
A:ALA1156
|
3.7
|
24.9
|
1.0
|
|
HB3
|
A:ALA1156
|
3.7
|
24.9
|
1.0
|
|
C20
|
A:O311202
|
3.7
|
23.0
|
1.0
|
|
HD2
|
A:ARG1155
|
3.8
|
22.1
|
1.0
|
|
H211
|
A:O311202
|
3.8
|
18.1
|
1.0
|
|
C22
|
A:O311202
|
4.0
|
21.1
|
1.0
|
|
H361
|
A:O311202
|
4.1
|
27.9
|
1.0
|
|
C
|
A:ARG1155
|
4.1
|
18.4
|
1.0
|
|
C21
|
A:O311202
|
4.1
|
15.0
|
1.0
|
|
CD
|
A:ARG1155
|
4.2
|
18.3
|
1.0
|
|
N24
|
A:O311202
|
4.2
|
18.4
|
1.0
|
|
CA
|
A:ALA1156
|
4.3
|
19.2
|
1.0
|
|
HA
|
A:ALA1156
|
4.3
|
23.2
|
1.0
|
|
N50
|
A:O311202
|
4.3
|
20.5
|
1.0
|
|
HD1
|
A:HIS1057
|
4.3
|
27.2
|
1.0
|
|
HB2
|
A:ASP1081
|
4.4
|
28.7
|
1.0
|
|
N
|
A:ALA1156
|
4.4
|
20.5
|
1.0
|
|
CG
|
A:ASP1081
|
4.4
|
19.7
|
1.0
|
|
H171
|
A:O311202
|
4.5
|
26.0
|
1.0
|
|
C23
|
A:O311202
|
4.6
|
20.2
|
1.0
|
|
C38
|
A:O311202
|
4.7
|
22.7
|
1.0
|
|
HE1
|
A:HIS1057
|
4.7
|
22.6
|
1.0
|
|
HB3
|
A:ASP1081
|
4.7
|
28.7
|
1.0
|
|
ND1
|
A:HIS1057
|
4.7
|
22.6
|
1.0
|
|
CB
|
A:ARG1155
|
4.7
|
21.7
|
1.0
|
|
H232
|
A:O311202
|
4.7
|
24.4
|
1.0
|
|
H221
|
A:O311202
|
4.7
|
25.4
|
1.0
|
|
H382
|
A:O311202
|
4.7
|
27.4
|
1.0
|
|
C44
|
A:O311202
|
4.7
|
25.4
|
1.0
|
|
HE
|
A:ARG1155
|
4.8
|
21.6
|
1.0
|
|
CB
|
A:ASP1081
|
4.8
|
23.8
|
1.0
|
|
C25
|
A:O311202
|
4.8
|
21.8
|
1.0
|
|
O
|
A:HOH1338
|
4.8
|
27.0
|
1.0
|
|
NE
|
A:ARG1155
|
4.9
|
17.9
|
1.0
|
|
CE1
|
A:HIS1057
|
4.9
|
18.7
|
1.0
|
|
HB3
|
A:ARG1155
|
4.9
|
26.1
|
1.0
|
|
O26
|
A:O311202
|
4.9
|
19.6
|
1.0
|
|
CA
|
A:ARG1155
|
5.0
|
21.2
|
1.0
|
|
C36
|
A:O311202
|
5.0
|
23.2
|
1.0
|
|
C18
|
A:O311202
|
5.0
|
19.6
|
1.0
|
|
HD3
|
A:ARG1155
|
5.0
|
22.1
|
1.0
|
|
O30
|
A:O311202
|
5.0
|
19.7
|
1.0
|
|
Fluorine binding site 4 out
of 4 in 6p6t
Go back to
Fluorine Binding Sites List in 6p6t
Fluorine binding site 4 out
of 4 in the Hcv NS3/4A Protease Domain of Genotype 4A in Complex with Glecaprevir
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Hcv NS3/4A Protease Domain of Genotype 4A in Complex with Glecaprevir within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1202
b:26.7
occ:1.00
|
F54
|
A:O311202
|
0.0
|
26.7
|
1.0
|
|
C41
|
A:O311202
|
1.4
|
22.3
|
1.0
|
|
F53
|
A:O311202
|
2.2
|
24.6
|
1.0
|
|
H391
|
A:O311202
|
2.3
|
28.8
|
1.0
|
|
C42
|
A:O311202
|
2.4
|
23.0
|
1.0
|
|
C40
|
A:O311202
|
2.4
|
21.2
|
1.0
|
|
O
|
A:HOH1338
|
2.7
|
27.0
|
1.0
|
|
C39
|
A:O311202
|
2.7
|
23.9
|
1.0
|
|
N43
|
A:O311202
|
2.7
|
26.7
|
1.0
|
|
HD2
|
A:ARG1155
|
2.7
|
22.1
|
1.0
|
|
O
|
A:HOH1422
|
3.2
|
33.2
|
1.0
|
|
HG2
|
A:ARG1155
|
3.2
|
23.3
|
1.0
|
|
H401
|
A:O311202
|
3.2
|
25.5
|
1.0
|
|
HB2
|
A:ASP1081
|
3.3
|
28.7
|
1.0
|
|
CD
|
A:ARG1155
|
3.5
|
18.3
|
1.0
|
|
CG
|
A:ARG1155
|
3.7
|
19.3
|
1.0
|
|
C51
|
A:O311202
|
3.7
|
20.3
|
1.0
|
|
HG3
|
A:ARG1155
|
3.9
|
23.3
|
1.0
|
|
HB3
|
A:ASP1081
|
3.9
|
28.7
|
1.0
|
|
CB
|
A:ASP1081
|
4.0
|
23.8
|
1.0
|
|
HB2
|
A:ALA1156
|
4.0
|
24.9
|
1.0
|
|
NE
|
A:ARG1155
|
4.0
|
17.9
|
1.0
|
|
OD2
|
A:ASP1081
|
4.0
|
18.3
|
1.0
|
|
HE
|
A:ARG1155
|
4.2
|
21.6
|
1.0
|
|
C44
|
A:O311202
|
4.2
|
25.4
|
1.0
|
|
C38
|
A:O311202
|
4.2
|
22.7
|
1.0
|
|
O52
|
A:O311202
|
4.3
|
20.5
|
1.0
|
|
HD3
|
A:ARG1155
|
4.3
|
22.1
|
1.0
|
|
CG
|
A:ASP1081
|
4.3
|
19.7
|
1.0
|
|
H361
|
A:O311202
|
4.5
|
27.9
|
1.0
|
|
H381
|
A:O311202
|
4.6
|
27.4
|
1.0
|
|
O
|
A:HOH1355
|
4.6
|
39.3
|
1.0
|
|
H382
|
A:O311202
|
4.7
|
27.4
|
1.0
|
|
CZ
|
A:ARG1155
|
4.7
|
24.3
|
1.0
|
|
HH11
|
A:ARG1155
|
4.7
|
33.7
|
1.0
|
|
HB3
|
A:ALA1156
|
4.8
|
24.9
|
1.0
|
|
CB
|
A:ALA1156
|
4.8
|
20.7
|
1.0
|
|
H451
|
A:O311202
|
4.9
|
28.2
|
1.0
|
|
O37
|
A:O311202
|
4.9
|
21.8
|
1.0
|
|
N50
|
A:O311202
|
4.9
|
20.5
|
1.0
|
|
OD2
|
A:ASP1168
|
5.0
|
25.2
|
1.0
|
|
NH1
|
A:ARG1155
|
5.0
|
28.0
|
1.0
|
|
Reference:
J.Timm,
K.Kosovrasti,
M.Henes,
F.Leidner,
S.Hou,
N.Kurt-Yilmaz,
C.A.Schiffer.
Molecular Mechanism of Pan-Genotypic Hcv NS3/4A Protease Inhibition By Glecaprevir and Characterization of Genotype-Specific Structural Differences To Be Published.
Page generated: Fri Aug 2 00:06:36 2024
|
