Fluorine in PDB 6q7v: Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 11
Protein crystallography data
The structure of Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 11, PDB code: 6q7v
was solved by
F.Witzgall,
W.Blankenfeldt,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
46.65 /
2.56
|
Space group
|
C 2 2 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
109.380,
119.310,
114.408,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
21.5 /
24.4
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 11
(pdb code 6q7v). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the
Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 11, PDB code: 6q7v:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Fluorine binding site 1 out
of 8 in 6q7v
Go back to
Fluorine Binding Sites List in 6q7v
Fluorine binding site 1 out
of 8 in the Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 11
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 11 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F400
b:90.4
occ:1.00
|
F13
|
A:HLK400
|
0.0
|
90.4
|
1.0
|
C12
|
A:HLK400
|
1.4
|
95.0
|
1.0
|
C14
|
A:HLK400
|
2.4
|
93.5
|
1.0
|
C11
|
A:HLK400
|
2.4
|
98.7
|
1.0
|
H141
|
A:HLK400
|
2.5
|
0.4
|
1.0
|
H111
|
A:HLK400
|
2.6
|
0.6
|
1.0
|
HD13
|
A:ILE263
|
2.8
|
77.6
|
1.0
|
HD12
|
A:ILE263
|
3.5
|
77.6
|
1.0
|
HG21
|
A:VAL170
|
3.5
|
57.9
|
1.0
|
CD1
|
A:ILE263
|
3.5
|
64.4
|
1.0
|
HG23
|
A:VAL170
|
3.6
|
57.9
|
1.0
|
C15
|
A:HLK400
|
3.6
|
91.1
|
1.0
|
HD11
|
A:ILE186
|
3.6
|
99.7
|
1.0
|
C10
|
A:HLK400
|
3.7
|
95.9
|
1.0
|
HD13
|
A:ILE186
|
3.7
|
99.7
|
1.0
|
CG2
|
A:VAL170
|
3.9
|
48.1
|
1.0
|
HG22
|
A:VAL170
|
3.9
|
57.9
|
1.0
|
HD11
|
A:ILE263
|
3.9
|
77.6
|
1.0
|
HD13
|
A:ILE236
|
4.1
|
58.0
|
1.0
|
HE1
|
A:TYR258
|
4.1
|
71.3
|
1.0
|
C09
|
A:HLK400
|
4.1
|
88.7
|
1.0
|
CD1
|
A:ILE186
|
4.1
|
82.9
|
1.0
|
HG21
|
A:ILE263
|
4.2
|
56.4
|
1.0
|
CE1
|
A:TYR258
|
4.2
|
59.2
|
1.0
|
HD1
|
A:TYR258
|
4.2
|
62.5
|
1.0
|
CD1
|
A:TYR258
|
4.3
|
51.9
|
1.0
|
H151
|
A:HLK400
|
4.4
|
0.5
|
1.0
|
H101
|
A:HLK400
|
4.4
|
0.4
|
1.0
|
HG12
|
A:ILE236
|
4.5
|
55.4
|
1.0
|
HG12
|
A:ILE186
|
4.5
|
0.7
|
1.0
|
HD11
|
A:ILE236
|
4.6
|
58.0
|
1.0
|
CG1
|
A:ILE263
|
4.7
|
66.9
|
1.0
|
CD1
|
A:ILE236
|
4.7
|
48.1
|
1.0
|
HG12
|
A:ILE263
|
4.8
|
80.6
|
1.0
|
CZ
|
A:TYR258
|
4.9
|
58.3
|
1.0
|
HD12
|
A:ILE186
|
4.9
|
99.7
|
1.0
|
CG1
|
A:ILE186
|
5.0
|
93.7
|
1.0
|
CG
|
A:TYR258
|
5.0
|
45.8
|
1.0
|
|
Fluorine binding site 2 out
of 8 in 6q7v
Go back to
Fluorine Binding Sites List in 6q7v
Fluorine binding site 2 out
of 8 in the Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 11
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 11 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F400
b:58.8
occ:1.00
|
F18
|
A:HLK400
|
0.0
|
58.8
|
1.0
|
C17
|
A:HLK400
|
1.4
|
53.8
|
1.0
|
F20
|
A:HLK400
|
2.2
|
58.3
|
1.0
|
F19
|
A:HLK400
|
2.2
|
59.6
|
1.0
|
C04
|
A:HLK400
|
2.4
|
41.1
|
1.0
|
H051
|
A:HLK400
|
2.4
|
57.4
|
1.0
|
HB2
|
A:ALA168
|
2.5
|
39.7
|
1.0
|
C05
|
A:HLK400
|
2.7
|
47.6
|
1.0
|
HB1
|
A:ALA168
|
2.9
|
39.7
|
1.0
|
CB
|
A:ALA168
|
3.1
|
32.9
|
1.0
|
HA
|
A:PRO238
|
3.4
|
48.9
|
1.0
|
HG22
|
A:ILE236
|
3.5
|
62.2
|
1.0
|
N03
|
A:HLK400
|
3.5
|
44.2
|
1.0
|
HG3
|
A:PRO238
|
3.6
|
57.3
|
1.0
|
HB3
|
A:ALA168
|
3.7
|
39.7
|
1.0
|
HD13
|
A:ILE149
|
3.7
|
57.5
|
1.0
|
HB1
|
A:ALA102
|
3.8
|
52.1
|
1.0
|
N
|
A:PRO238
|
3.9
|
34.3
|
1.0
|
C
|
A:ALA237
|
4.0
|
34.4
|
1.0
|
C06
|
A:HLK400
|
4.1
|
58.7
|
1.0
|
CA
|
A:PRO238
|
4.1
|
40.5
|
1.0
|
HA
|
A:ALA168
|
4.1
|
47.9
|
1.0
|
HD3
|
A:PRO238
|
4.1
|
52.0
|
1.0
|
O
|
A:ALA237
|
4.2
|
42.9
|
1.0
|
HB2
|
A:ALA102
|
4.2
|
52.1
|
1.0
|
HG1
|
A:THR265
|
4.2
|
51.0
|
1.0
|
CA
|
A:ALA168
|
4.2
|
39.7
|
1.0
|
CG
|
A:PRO238
|
4.3
|
47.5
|
1.0
|
CG2
|
A:ILE236
|
4.3
|
51.6
|
1.0
|
HZ
|
A:PHE221
|
4.3
|
37.0
|
1.0
|
CD
|
A:PRO238
|
4.4
|
43.1
|
1.0
|
HD11
|
A:ILE149
|
4.4
|
57.5
|
1.0
|
HB3
|
A:PRO238
|
4.4
|
56.8
|
1.0
|
CD1
|
A:ILE149
|
4.4
|
47.7
|
1.0
|
HG21
|
A:ILE236
|
4.5
|
62.2
|
1.0
|
CB
|
A:ALA102
|
4.5
|
43.2
|
1.0
|
HA
|
A:ALA237
|
4.5
|
42.7
|
1.0
|
HG23
|
A:ILE236
|
4.5
|
62.2
|
1.0
|
CB
|
A:PRO238
|
4.5
|
47.1
|
1.0
|
C02
|
A:HLK400
|
4.6
|
50.7
|
1.0
|
HD12
|
A:ILE149
|
4.7
|
57.5
|
1.0
|
CA
|
A:ALA237
|
4.7
|
35.4
|
1.0
|
O
|
A:LYS167
|
4.8
|
59.0
|
1.0
|
H071
|
A:HLK400
|
4.9
|
80.3
|
1.0
|
C16
|
A:HLK400
|
4.9
|
58.3
|
1.0
|
HG21
|
A:THR265
|
4.9
|
55.5
|
1.0
|
N
|
A:ALA237
|
4.9
|
43.6
|
1.0
|
O
|
A:ILE236
|
5.0
|
51.3
|
1.0
|
CZ
|
A:PHE221
|
5.0
|
30.7
|
1.0
|
N07
|
A:HLK400
|
5.0
|
66.7
|
1.0
|
|
Fluorine binding site 3 out
of 8 in 6q7v
Go back to
Fluorine Binding Sites List in 6q7v
Fluorine binding site 3 out
of 8 in the Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 11
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 11 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F400
b:59.6
occ:1.00
|
F19
|
A:HLK400
|
0.0
|
59.6
|
1.0
|
C17
|
A:HLK400
|
1.4
|
53.8
|
1.0
|
F18
|
A:HLK400
|
2.2
|
58.8
|
1.0
|
F20
|
A:HLK400
|
2.2
|
58.3
|
1.0
|
C04
|
A:HLK400
|
2.4
|
41.1
|
1.0
|
N03
|
A:HLK400
|
2.7
|
44.2
|
1.0
|
HZ
|
A:PHE221
|
2.8
|
37.0
|
1.0
|
HG22
|
A:ILE236
|
2.9
|
62.2
|
1.0
|
HE2
|
A:PHE221
|
3.0
|
35.1
|
1.0
|
O
|
A:ILE236
|
3.2
|
51.3
|
1.0
|
HD3
|
A:PRO238
|
3.2
|
52.0
|
1.0
|
HA
|
A:ALA237
|
3.2
|
42.7
|
1.0
|
CZ
|
A:PHE221
|
3.4
|
30.7
|
1.0
|
CE2
|
A:PHE221
|
3.5
|
29.0
|
1.0
|
C05
|
A:HLK400
|
3.6
|
47.6
|
1.0
|
HG3
|
A:PRO238
|
3.7
|
57.3
|
1.0
|
C
|
A:ILE236
|
3.7
|
46.0
|
1.0
|
CG2
|
A:ILE236
|
3.8
|
51.6
|
1.0
|
CA
|
A:ALA237
|
3.8
|
35.4
|
1.0
|
H051
|
A:HLK400
|
3.9
|
57.4
|
1.0
|
C
|
A:ALA237
|
3.9
|
34.4
|
1.0
|
CD
|
A:PRO238
|
3.9
|
43.1
|
1.0
|
N
|
A:PRO238
|
3.9
|
34.3
|
1.0
|
N
|
A:ALA237
|
4.0
|
43.6
|
1.0
|
C02
|
A:HLK400
|
4.0
|
50.7
|
1.0
|
HB1
|
A:ALA168
|
4.1
|
39.7
|
1.0
|
HB
|
A:ILE236
|
4.2
|
51.6
|
1.0
|
HG21
|
A:ILE236
|
4.2
|
62.2
|
1.0
|
HD12
|
A:LEU197
|
4.2
|
84.7
|
1.0
|
CG
|
A:PRO238
|
4.3
|
47.5
|
1.0
|
HG23
|
A:ILE236
|
4.4
|
62.2
|
1.0
|
HB2
|
A:ALA102
|
4.4
|
52.1
|
1.0
|
HB2
|
A:ALA168
|
4.4
|
39.7
|
1.0
|
CB
|
A:ILE236
|
4.5
|
42.8
|
1.0
|
O
|
A:ALA237
|
4.5
|
42.9
|
1.0
|
HD11
|
A:ILE149
|
4.5
|
57.5
|
1.0
|
HA
|
A:PRO238
|
4.6
|
48.9
|
1.0
|
H
|
A:ALA237
|
4.6
|
52.6
|
1.0
|
CE1
|
A:PHE221
|
4.6
|
31.8
|
1.0
|
HG2
|
A:PRO129
|
4.6
|
42.1
|
1.0
|
HD13
|
A:ILE149
|
4.7
|
57.5
|
1.0
|
C06
|
A:HLK400
|
4.7
|
58.7
|
1.0
|
CA
|
A:ILE236
|
4.7
|
43.3
|
1.0
|
HD2
|
A:PRO238
|
4.7
|
52.0
|
1.0
|
CB
|
A:ALA168
|
4.7
|
32.9
|
1.0
|
CD2
|
A:PHE221
|
4.8
|
36.5
|
1.0
|
HB1
|
A:ALA102
|
4.8
|
52.1
|
1.0
|
HE1
|
A:MET224
|
4.8
|
67.9
|
1.0
|
CA
|
A:PRO238
|
4.8
|
40.5
|
1.0
|
C16
|
A:HLK400
|
4.9
|
58.3
|
1.0
|
HE1
|
A:PHE221
|
4.9
|
38.5
|
1.0
|
H011
|
A:HLK400
|
4.9
|
69.7
|
1.0
|
N01
|
A:HLK400
|
4.9
|
57.9
|
1.0
|
HG2
|
A:PRO238
|
5.0
|
57.3
|
1.0
|
|
Fluorine binding site 4 out
of 8 in 6q7v
Go back to
Fluorine Binding Sites List in 6q7v
Fluorine binding site 4 out
of 8 in the Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 11
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 11 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F400
b:58.3
occ:1.00
|
F20
|
A:HLK400
|
0.0
|
58.3
|
1.0
|
C17
|
A:HLK400
|
1.4
|
53.8
|
1.0
|
F18
|
A:HLK400
|
2.2
|
58.8
|
1.0
|
F19
|
A:HLK400
|
2.2
|
59.6
|
1.0
|
C04
|
A:HLK400
|
2.4
|
41.1
|
1.0
|
HD11
|
A:ILE149
|
2.5
|
57.5
|
1.0
|
HD13
|
A:ILE149
|
2.5
|
57.5
|
1.0
|
HB2
|
A:ALA102
|
2.9
|
52.1
|
1.0
|
CD1
|
A:ILE149
|
2.9
|
47.7
|
1.0
|
HZ
|
A:PHE221
|
3.1
|
37.0
|
1.0
|
N03
|
A:HLK400
|
3.1
|
44.2
|
1.0
|
HG2
|
A:PRO129
|
3.2
|
42.1
|
1.0
|
C05
|
A:HLK400
|
3.2
|
47.6
|
1.0
|
HB1
|
A:ALA102
|
3.2
|
52.1
|
1.0
|
H051
|
A:HLK400
|
3.2
|
57.4
|
1.0
|
HD12
|
A:ILE149
|
3.5
|
57.5
|
1.0
|
CB
|
A:ALA102
|
3.5
|
43.2
|
1.0
|
HG3
|
A:PRO238
|
3.8
|
57.3
|
1.0
|
HB3
|
A:ALA102
|
3.9
|
52.1
|
1.0
|
CZ
|
A:PHE221
|
4.0
|
30.7
|
1.0
|
CG
|
A:PRO129
|
4.1
|
36.2
|
1.0
|
HG12
|
A:ILE149
|
4.1
|
53.9
|
1.0
|
CG1
|
A:ILE149
|
4.2
|
44.7
|
1.0
|
HG3
|
A:PRO129
|
4.3
|
42.1
|
1.0
|
C02
|
A:HLK400
|
4.3
|
50.7
|
1.0
|
C06
|
A:HLK400
|
4.4
|
58.7
|
1.0
|
HD3
|
A:PRO238
|
4.5
|
52.0
|
1.0
|
HG21
|
A:ILE149
|
4.5
|
40.0
|
1.0
|
HG22
|
A:ILE236
|
4.5
|
62.2
|
1.0
|
HB2
|
A:PRO129
|
4.5
|
49.7
|
1.0
|
HE2
|
A:PHE221
|
4.6
|
35.1
|
1.0
|
HB2
|
A:ALA168
|
4.6
|
39.7
|
1.0
|
HA
|
A:ALA102
|
4.6
|
57.0
|
1.0
|
CG
|
A:PRO238
|
4.7
|
47.5
|
1.0
|
HD12
|
A:LEU197
|
4.7
|
84.7
|
1.0
|
CA
|
A:ALA102
|
4.7
|
47.3
|
1.0
|
CB
|
A:PRO129
|
4.7
|
41.2
|
1.0
|
HG13
|
A:ILE149
|
4.7
|
53.9
|
1.0
|
HB3
|
A:PRO129
|
4.7
|
49.7
|
1.0
|
HE1
|
A:PHE221
|
4.8
|
38.5
|
1.0
|
CE2
|
A:PHE221
|
4.8
|
29.0
|
1.0
|
CE1
|
A:PHE221
|
4.9
|
31.8
|
1.0
|
C16
|
A:HLK400
|
4.9
|
58.3
|
1.0
|
HG21
|
A:THR265
|
4.9
|
55.5
|
1.0
|
HB1
|
A:ALA168
|
5.0
|
39.7
|
1.0
|
CD
|
A:PRO238
|
5.0
|
43.1
|
1.0
|
|
Fluorine binding site 5 out
of 8 in 6q7v
Go back to
Fluorine Binding Sites List in 6q7v
Fluorine binding site 5 out
of 8 in the Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 11
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 11 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F400
b:0.9
occ:1.00
|
F13
|
B:HLK400
|
0.0
|
0.9
|
1.0
|
C12
|
B:HLK400
|
1.4
|
0.9
|
1.0
|
C11
|
B:HLK400
|
2.4
|
0.4
|
1.0
|
C14
|
B:HLK400
|
2.4
|
1.0
|
1.0
|
H111
|
B:HLK400
|
2.5
|
0.8
|
1.0
|
H141
|
B:HLK400
|
2.6
|
0.6
|
1.0
|
HD13
|
B:ILE263
|
3.3
|
59.1
|
1.0
|
HD13
|
B:ILE186
|
3.3
|
0.9
|
1.0
|
HG21
|
B:VAL170
|
3.6
|
53.1
|
1.0
|
C10
|
B:HLK400
|
3.6
|
96.0
|
1.0
|
C15
|
B:HLK400
|
3.6
|
98.2
|
1.0
|
HD13
|
B:ILE236
|
3.7
|
57.4
|
1.0
|
HD11
|
B:ILE236
|
3.9
|
57.4
|
1.0
|
CD1
|
B:ILE263
|
4.0
|
49.0
|
1.0
|
HD12
|
B:ILE263
|
4.0
|
59.1
|
1.0
|
HG22
|
B:VAL170
|
4.0
|
53.1
|
1.0
|
HG23
|
B:VAL170
|
4.0
|
53.1
|
1.0
|
CG2
|
B:VAL170
|
4.1
|
44.0
|
1.0
|
C09
|
B:HLK400
|
4.1
|
92.2
|
1.0
|
HD11
|
B:ILE263
|
4.2
|
59.1
|
1.0
|
CD1
|
B:ILE186
|
4.2
|
0.7
|
1.0
|
CD1
|
B:ILE236
|
4.3
|
47.6
|
1.0
|
HD11
|
B:ILE186
|
4.3
|
0.9
|
1.0
|
H101
|
B:HLK400
|
4.4
|
0.5
|
1.0
|
H151
|
B:HLK400
|
4.4
|
0.1
|
1.0
|
HE1
|
B:TYR258
|
4.5
|
56.7
|
1.0
|
HG12
|
B:ILE236
|
4.5
|
57.7
|
1.0
|
HG21
|
B:ILE186
|
4.5
|
0.2
|
1.0
|
HG21
|
B:ILE263
|
4.6
|
54.0
|
1.0
|
CE1
|
B:TYR258
|
4.6
|
47.1
|
1.0
|
HD12
|
B:ILE186
|
4.7
|
0.9
|
1.0
|
CD1
|
B:TYR258
|
4.8
|
50.1
|
1.0
|
HD1
|
B:TYR258
|
4.9
|
60.4
|
1.0
|
HG12
|
B:ILE186
|
4.9
|
0.3
|
1.0
|
CG1
|
B:ILE236
|
5.0
|
47.9
|
1.0
|
|
Fluorine binding site 6 out
of 8 in 6q7v
Go back to
Fluorine Binding Sites List in 6q7v
Fluorine binding site 6 out
of 8 in the Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 11
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 11 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F400
b:50.9
occ:1.00
|
F18
|
B:HLK400
|
0.0
|
50.9
|
1.0
|
C17
|
B:HLK400
|
1.4
|
48.8
|
1.0
|
F19
|
B:HLK400
|
2.2
|
49.8
|
1.0
|
F20
|
B:HLK400
|
2.2
|
57.5
|
1.0
|
C04
|
B:HLK400
|
2.4
|
41.0
|
1.0
|
HD11
|
B:ILE149
|
2.6
|
49.9
|
1.0
|
HD13
|
B:ILE149
|
2.6
|
49.9
|
1.0
|
HB2
|
B:ALA102
|
3.0
|
74.8
|
1.0
|
CD1
|
B:ILE149
|
3.0
|
41.4
|
1.0
|
HZ
|
B:PHE221
|
3.0
|
44.5
|
1.0
|
N03
|
B:HLK400
|
3.2
|
44.9
|
1.0
|
C05
|
B:HLK400
|
3.2
|
45.5
|
1.0
|
H051
|
B:HLK400
|
3.2
|
54.8
|
1.0
|
HG2
|
B:PRO129
|
3.4
|
55.3
|
1.0
|
HB1
|
B:ALA102
|
3.4
|
74.8
|
1.0
|
HD12
|
B:ILE149
|
3.4
|
49.9
|
1.0
|
CB
|
B:ALA102
|
3.6
|
62.1
|
1.0
|
CZ
|
B:PHE221
|
3.9
|
36.9
|
1.0
|
HG3
|
B:PRO238
|
4.0
|
69.3
|
1.0
|
HB3
|
B:ALA102
|
4.1
|
74.8
|
1.0
|
CG
|
B:PRO129
|
4.2
|
45.9
|
1.0
|
HG12
|
B:ILE149
|
4.2
|
40.2
|
1.0
|
CG1
|
B:ILE149
|
4.3
|
33.3
|
1.0
|
HE2
|
B:PHE221
|
4.3
|
40.5
|
1.0
|
C02
|
B:HLK400
|
4.3
|
49.0
|
1.0
|
HG3
|
B:PRO129
|
4.3
|
55.3
|
1.0
|
C06
|
B:HLK400
|
4.4
|
57.3
|
1.0
|
HD3
|
B:PRO238
|
4.4
|
66.9
|
1.0
|
CE2
|
B:PHE221
|
4.5
|
33.5
|
1.0
|
HG22
|
B:ILE236
|
4.5
|
64.2
|
1.0
|
HB2
|
B:PRO129
|
4.6
|
50.4
|
1.0
|
HB3
|
B:PRO129
|
4.6
|
50.4
|
1.0
|
HG21
|
B:ILE149
|
4.6
|
47.1
|
1.0
|
HA
|
B:ALA102
|
4.7
|
76.1
|
1.0
|
CB
|
B:PRO129
|
4.7
|
43.1
|
1.0
|
HB2
|
B:ALA168
|
4.7
|
47.5
|
1.0
|
HE1
|
B:PHE221
|
4.8
|
52.0
|
1.0
|
CA
|
B:ALA102
|
4.8
|
63.2
|
1.0
|
HG13
|
B:ILE149
|
4.8
|
40.2
|
1.0
|
CE1
|
B:PHE221
|
4.8
|
43.1
|
1.0
|
CG
|
B:PRO238
|
4.9
|
57.5
|
1.0
|
C16
|
B:HLK400
|
4.9
|
55.9
|
1.0
|
HD12
|
B:LEU197
|
4.9
|
64.3
|
1.0
|
|
Fluorine binding site 7 out
of 8 in 6q7v
Go back to
Fluorine Binding Sites List in 6q7v
Fluorine binding site 7 out
of 8 in the Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 11
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 11 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F400
b:49.8
occ:1.00
|
F19
|
B:HLK400
|
0.0
|
49.8
|
1.0
|
C17
|
B:HLK400
|
1.4
|
48.8
|
1.0
|
F18
|
B:HLK400
|
2.2
|
50.9
|
1.0
|
F20
|
B:HLK400
|
2.2
|
57.5
|
1.0
|
C04
|
B:HLK400
|
2.3
|
41.0
|
1.0
|
H051
|
B:HLK400
|
2.4
|
54.8
|
1.0
|
HB2
|
B:ALA168
|
2.6
|
47.5
|
1.0
|
C05
|
B:HLK400
|
2.7
|
45.5
|
1.0
|
HB1
|
B:ALA168
|
2.9
|
47.5
|
1.0
|
CB
|
B:ALA168
|
3.2
|
39.4
|
1.0
|
HG22
|
B:ILE236
|
3.3
|
64.2
|
1.0
|
N03
|
B:HLK400
|
3.5
|
44.9
|
1.0
|
HG3
|
B:PRO238
|
3.7
|
69.3
|
1.0
|
HA
|
B:PRO238
|
3.7
|
61.0
|
1.0
|
HB3
|
B:ALA168
|
3.7
|
47.5
|
1.0
|
HD13
|
B:ILE149
|
3.8
|
49.9
|
1.0
|
N
|
B:PRO238
|
3.9
|
48.1
|
1.0
|
C
|
B:ALA237
|
3.9
|
50.4
|
1.0
|
HD3
|
B:PRO238
|
4.0
|
66.9
|
1.0
|
C06
|
B:HLK400
|
4.0
|
57.3
|
1.0
|
HB1
|
B:ALA102
|
4.0
|
74.8
|
1.0
|
O
|
B:ALA237
|
4.1
|
53.1
|
1.0
|
CG2
|
B:ILE236
|
4.1
|
53.3
|
1.0
|
HA
|
B:ALA237
|
4.2
|
59.2
|
1.0
|
HZ
|
B:PHE221
|
4.2
|
44.5
|
1.0
|
CA
|
B:PRO238
|
4.2
|
50.7
|
1.0
|
CD
|
B:PRO238
|
4.3
|
55.6
|
1.0
|
HA
|
B:ALA168
|
4.3
|
51.8
|
1.0
|
HG21
|
B:ILE236
|
4.3
|
64.2
|
1.0
|
HB2
|
B:ALA102
|
4.3
|
74.8
|
1.0
|
CG
|
B:PRO238
|
4.3
|
57.5
|
1.0
|
HG1
|
B:THR265
|
4.4
|
61.8
|
1.0
|
CA
|
B:ALA168
|
4.4
|
42.9
|
1.0
|
HD11
|
B:ILE149
|
4.5
|
49.9
|
1.0
|
CA
|
B:ALA237
|
4.5
|
49.1
|
1.0
|
CD1
|
B:ILE149
|
4.5
|
41.4
|
1.0
|
HG23
|
B:ILE236
|
4.5
|
64.2
|
1.0
|
O
|
B:ILE236
|
4.6
|
60.7
|
1.0
|
C02
|
B:HLK400
|
4.6
|
49.0
|
1.0
|
N
|
B:ALA237
|
4.6
|
46.2
|
1.0
|
CB
|
B:ALA102
|
4.7
|
62.1
|
1.0
|
HB3
|
B:PRO238
|
4.7
|
65.5
|
1.0
|
HE2
|
B:PHE221
|
4.7
|
40.5
|
1.0
|
C
|
B:ILE236
|
4.7
|
49.8
|
1.0
|
CB
|
B:PRO238
|
4.7
|
54.3
|
1.0
|
HD12
|
B:ILE149
|
4.7
|
49.9
|
1.0
|
H071
|
B:HLK400
|
4.8
|
84.8
|
1.0
|
CZ
|
B:PHE221
|
4.8
|
36.9
|
1.0
|
C16
|
B:HLK400
|
4.9
|
55.9
|
1.0
|
N07
|
B:HLK400
|
4.9
|
70.4
|
1.0
|
|
Fluorine binding site 8 out
of 8 in 6q7v
Go back to
Fluorine Binding Sites List in 6q7v
Fluorine binding site 8 out
of 8 in the Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 11
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Crystal Structure of Pqsr (Mvfr) Ligand-Binding Domain in Complex with Compound 11 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F400
b:57.5
occ:1.00
|
F20
|
B:HLK400
|
0.0
|
57.5
|
1.0
|
C17
|
B:HLK400
|
1.4
|
48.8
|
1.0
|
F19
|
B:HLK400
|
2.2
|
49.8
|
1.0
|
F18
|
B:HLK400
|
2.2
|
50.9
|
1.0
|
C04
|
B:HLK400
|
2.4
|
41.0
|
1.0
|
N03
|
B:HLK400
|
2.7
|
44.9
|
1.0
|
HE2
|
B:PHE221
|
2.8
|
40.5
|
1.0
|
O
|
B:ILE236
|
2.9
|
60.7
|
1.0
|
HZ
|
B:PHE221
|
2.9
|
44.5
|
1.0
|
HG22
|
B:ILE236
|
3.0
|
64.2
|
1.0
|
HA
|
B:ALA237
|
3.2
|
59.2
|
1.0
|
HD3
|
B:PRO238
|
3.4
|
66.9
|
1.0
|
CE2
|
B:PHE221
|
3.4
|
33.5
|
1.0
|
CZ
|
B:PHE221
|
3.5
|
36.9
|
1.0
|
C
|
B:ILE236
|
3.5
|
49.8
|
1.0
|
C05
|
B:HLK400
|
3.6
|
45.5
|
1.0
|
CA
|
B:ALA237
|
3.8
|
49.1
|
1.0
|
H051
|
B:HLK400
|
3.8
|
54.8
|
1.0
|
CG2
|
B:ILE236
|
3.9
|
53.3
|
1.0
|
HB
|
B:ILE236
|
3.9
|
56.3
|
1.0
|
N
|
B:ALA237
|
3.9
|
46.2
|
1.0
|
C02
|
B:HLK400
|
4.0
|
49.0
|
1.0
|
C
|
B:ALA237
|
4.1
|
50.4
|
1.0
|
HG3
|
B:PRO238
|
4.1
|
69.3
|
1.0
|
CD
|
B:PRO238
|
4.2
|
55.6
|
1.0
|
HG21
|
B:ILE236
|
4.2
|
64.2
|
1.0
|
HB1
|
B:ALA168
|
4.2
|
47.5
|
1.0
|
N
|
B:PRO238
|
4.2
|
48.1
|
1.0
|
CB
|
B:ILE236
|
4.3
|
46.7
|
1.0
|
HD12
|
B:LEU197
|
4.5
|
64.3
|
1.0
|
HG23
|
B:ILE236
|
4.5
|
64.2
|
1.0
|
CA
|
B:ILE236
|
4.5
|
47.8
|
1.0
|
HE1
|
B:MET224
|
4.5
|
74.9
|
1.0
|
H
|
B:ALA237
|
4.6
|
55.7
|
1.0
|
HB2
|
B:ALA168
|
4.6
|
47.5
|
1.0
|
HD11
|
B:ILE149
|
4.6
|
49.9
|
1.0
|
HG2
|
B:PRO129
|
4.6
|
55.3
|
1.0
|
HB2
|
B:ALA102
|
4.6
|
74.8
|
1.0
|
CD2
|
B:PHE221
|
4.7
|
40.7
|
1.0
|
CG
|
B:PRO238
|
4.7
|
57.5
|
1.0
|
O
|
B:ALA237
|
4.7
|
53.1
|
1.0
|
C06
|
B:HLK400
|
4.7
|
57.3
|
1.0
|
HD13
|
B:ILE149
|
4.7
|
49.9
|
1.0
|
CE1
|
B:PHE221
|
4.8
|
43.1
|
1.0
|
H011
|
B:HLK400
|
4.8
|
58.7
|
1.0
|
C16
|
B:HLK400
|
4.9
|
55.9
|
1.0
|
CB
|
B:ALA168
|
4.9
|
39.4
|
1.0
|
N01
|
B:HLK400
|
4.9
|
48.7
|
1.0
|
HD2
|
B:PRO238
|
4.9
|
66.9
|
1.0
|
HA
|
B:PRO238
|
5.0
|
61.0
|
1.0
|
HD11
|
B:LEU197
|
5.0
|
64.3
|
1.0
|
HD2
|
B:PHE221
|
5.0
|
49.0
|
1.0
|
|
Reference:
M.Zender,
F.Witzgall,
A.F.Kiefer,
B.Kirsch,
C.K.Maurer,
A.M.Kany,
N.Xu,
S.Schmelz,
C.Borger,
W.Blankenfeldt,
M.Empting.
Flexible Fragment Growing Boosts Potency of Quorum Sensing Inhibitors Against Pseudomonas Aeruginosa Virulence. Chemmedchem 2019.
ISSN: ESSN 1860-7187
PubMed: 31709767
DOI: 10.1002/CMDC.201900621
Page generated: Fri Aug 2 00:43:40 2024
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