Fluorine in PDB 9gkg: Crystal Structure of UNC119 in Complex with Squarunkin A
Protein crystallography data
The structure of Crystal Structure of UNC119 in Complex with Squarunkin A, PDB code: 9gkg
was solved by
T.Yelland,
S.Ismail,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
74.40 /
2.21
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
78.73,
80.63,
191.03,
90,
90,
90
|
R / Rfree (%)
|
22.2 /
25.7
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of UNC119 in Complex with Squarunkin A
(pdb code 9gkg). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the
Crystal Structure of UNC119 in Complex with Squarunkin A, PDB code: 9gkg:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 9gkg
Go back to
Fluorine Binding Sites List in 9gkg
Fluorine binding site 1 out
of 6 in the Crystal Structure of UNC119 in Complex with Squarunkin A
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 UNC119 in Complex with Squarunkin A within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F301
b:79.8
occ:1.00
|
F1
|
A:LRX301
|
0.0
|
79.8
|
1.0
|
C1
|
A:LRX301
|
1.3
|
79.8
|
1.0
|
F2
|
A:LRX301
|
2.1
|
81.5
|
1.0
|
F3
|
A:LRX301
|
2.1
|
83.7
|
1.0
|
C4
|
A:LRX301
|
2.4
|
75.8
|
1.0
|
C9
|
A:LRX301
|
3.0
|
67.4
|
1.0
|
C
|
A:VAL89
|
3.3
|
40.0
|
1.0
|
N
|
A:ARG90
|
3.3
|
42.5
|
1.0
|
C5
|
A:LRX301
|
3.4
|
68.3
|
1.0
|
O
|
A:VAL89
|
3.5
|
41.9
|
1.0
|
CA
|
A:ARG90
|
3.5
|
40.8
|
1.0
|
O
|
A:ILE105
|
3.6
|
48.1
|
1.0
|
C
|
A:ARG90
|
3.8
|
37.9
|
1.0
|
CA
|
A:VAL89
|
3.9
|
36.4
|
1.0
|
CG2
|
A:ILE105
|
3.9
|
52.2
|
1.0
|
O
|
A:PHE88
|
4.0
|
36.3
|
1.0
|
N
|
A:PHE91
|
4.0
|
32.4
|
1.0
|
N
|
A:LYS107
|
4.1
|
61.8
|
1.0
|
N
|
A:VAL89
|
4.1
|
32.4
|
1.0
|
C
|
A:PHE88
|
4.2
|
34.2
|
1.0
|
C
|
A:LYS106
|
4.2
|
56.4
|
1.0
|
C
|
A:ILE105
|
4.3
|
46.1
|
1.0
|
C8
|
A:LRX301
|
4.3
|
66.0
|
1.0
|
CA
|
A:LYS106
|
4.4
|
52.2
|
1.0
|
O
|
A:ARG90
|
4.5
|
34.3
|
1.0
|
CB
|
A:LYS107
|
4.5
|
64.6
|
1.0
|
C6
|
A:LRX301
|
4.6
|
67.8
|
1.0
|
CB
|
A:PHE91
|
4.6
|
33.5
|
1.0
|
N
|
A:LYS106
|
4.7
|
51.0
|
1.0
|
O
|
A:LYS106
|
4.7
|
54.5
|
1.0
|
CA
|
A:LYS107
|
4.8
|
65.7
|
1.0
|
CB
|
A:ILE105
|
4.9
|
52.7
|
1.0
|
CG1
|
A:ILE105
|
4.9
|
54.6
|
1.0
|
CB
|
A:PHE88
|
4.9
|
34.5
|
1.0
|
C7
|
A:LRX301
|
4.9
|
67.1
|
1.0
|
CA
|
A:PHE91
|
5.0
|
32.1
|
1.0
|
CB
|
A:ARG90
|
5.0
|
44.5
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 9gkg
Go back to
Fluorine Binding Sites List in 9gkg
Fluorine binding site 2 out
of 6 in the Crystal Structure of UNC119 in Complex with Squarunkin A
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 UNC119 in Complex with Squarunkin A within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F301
b:81.5
occ:1.00
|
F2
|
A:LRX301
|
0.0
|
81.5
|
1.0
|
C1
|
A:LRX301
|
1.3
|
79.8
|
1.0
|
F1
|
A:LRX301
|
2.1
|
79.8
|
1.0
|
F3
|
A:LRX301
|
2.1
|
83.7
|
1.0
|
C4
|
A:LRX301
|
2.3
|
75.8
|
1.0
|
O
|
A:PHE88
|
2.4
|
36.3
|
1.0
|
C9
|
A:LRX301
|
2.9
|
67.4
|
1.0
|
C
|
A:PHE88
|
3.0
|
34.2
|
1.0
|
C5
|
A:LRX301
|
3.5
|
68.3
|
1.0
|
N
|
A:VAL89
|
3.6
|
32.4
|
1.0
|
NZ
|
A:LYS107
|
3.7
|
74.0
|
1.0
|
CB
|
A:PHE88
|
3.8
|
34.5
|
1.0
|
CA
|
A:VAL89
|
3.8
|
36.4
|
1.0
|
CA
|
A:PHE88
|
4.0
|
35.6
|
1.0
|
C
|
A:VAL89
|
4.0
|
40.0
|
1.0
|
O
|
A:HOH479
|
4.1
|
56.1
|
1.0
|
CB
|
A:LYS107
|
4.1
|
64.6
|
1.0
|
C8
|
A:LRX301
|
4.2
|
66.0
|
1.0
|
N
|
A:ARG90
|
4.3
|
42.5
|
1.0
|
CG
|
A:LYS107
|
4.3
|
68.6
|
1.0
|
O
|
A:VAL89
|
4.5
|
41.9
|
1.0
|
C6
|
A:LRX301
|
4.6
|
67.8
|
1.0
|
CD
|
A:LYS107
|
4.7
|
73.8
|
1.0
|
CE
|
A:LYS107
|
4.8
|
74.5
|
1.0
|
N
|
A:PHE88
|
4.8
|
35.8
|
1.0
|
N
|
A:LYS107
|
4.9
|
61.8
|
1.0
|
C7
|
A:LRX301
|
4.9
|
67.1
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 9gkg
Go back to
Fluorine Binding Sites List in 9gkg
Fluorine binding site 3 out
of 6 in the Crystal Structure of UNC119 in Complex with Squarunkin A
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 UNC119 in Complex with Squarunkin A within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F301
b:83.7
occ:1.00
|
F3
|
A:LRX301
|
0.0
|
83.7
|
1.0
|
C1
|
A:LRX301
|
1.4
|
79.8
|
1.0
|
F2
|
A:LRX301
|
2.1
|
81.5
|
1.0
|
F1
|
A:LRX301
|
2.1
|
79.8
|
1.0
|
C4
|
A:LRX301
|
2.4
|
75.8
|
1.0
|
C5
|
A:LRX301
|
2.7
|
68.3
|
1.0
|
C9
|
A:LRX301
|
3.7
|
67.4
|
1.0
|
CB
|
A:LYS107
|
3.7
|
64.6
|
1.0
|
N
|
A:LYS107
|
3.9
|
61.8
|
1.0
|
CG
|
A:LYS107
|
3.9
|
68.6
|
1.0
|
CA
|
A:LYS107
|
3.9
|
65.7
|
1.0
|
C
|
A:LYS106
|
4.0
|
56.4
|
1.0
|
O
|
A:LYS106
|
4.1
|
54.5
|
1.0
|
C6
|
A:LRX301
|
4.1
|
67.8
|
1.0
|
O
|
A:PHE88
|
4.2
|
36.3
|
1.0
|
CG1
|
A:ILE105
|
4.5
|
54.6
|
1.0
|
CG2
|
A:ILE105
|
4.5
|
52.2
|
1.0
|
NZ
|
A:LYS107
|
4.6
|
74.0
|
1.0
|
O
|
A:VAL89
|
4.7
|
41.9
|
1.0
|
C
|
A:VAL89
|
4.8
|
40.0
|
1.0
|
C8
|
A:LRX301
|
4.8
|
66.0
|
1.0
|
CA
|
A:LYS106
|
4.9
|
52.2
|
1.0
|
CD
|
A:LYS107
|
4.9
|
73.8
|
1.0
|
O
|
A:ILE105
|
4.9
|
48.1
|
1.0
|
C7
|
A:LRX301
|
5.0
|
67.1
|
1.0
|
CA
|
A:VAL89
|
5.0
|
36.4
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 9gkg
Go back to
Fluorine Binding Sites List in 9gkg
Fluorine binding site 4 out
of 6 in the Crystal Structure of UNC119 in Complex with Squarunkin A
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 UNC119 in Complex with Squarunkin A within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
K:F302
b:58.0
occ:1.00
|
F1
|
K:LRX302
|
0.0
|
58.0
|
1.0
|
C1
|
K:LRX302
|
1.3
|
57.1
|
1.0
|
F3
|
K:LRX302
|
2.1
|
64.0
|
1.0
|
F2
|
K:LRX302
|
2.1
|
54.5
|
1.0
|
C4
|
K:LRX302
|
2.3
|
56.9
|
1.0
|
O
|
K:PHE88
|
2.7
|
41.0
|
1.0
|
C9
|
K:LRX302
|
2.8
|
54.0
|
1.0
|
C
|
K:PHE88
|
3.0
|
36.4
|
1.0
|
CB
|
K:PHE88
|
3.4
|
38.3
|
1.0
|
N
|
K:VAL89
|
3.5
|
33.1
|
1.0
|
C5
|
K:LRX302
|
3.6
|
52.3
|
1.0
|
CA
|
K:VAL89
|
3.7
|
37.5
|
1.0
|
N
|
K:ARG90
|
3.8
|
41.4
|
1.0
|
C
|
K:VAL89
|
3.8
|
38.6
|
1.0
|
CA
|
K:PHE88
|
3.8
|
39.9
|
1.0
|
C8
|
K:LRX302
|
4.1
|
54.3
|
1.0
|
CE
|
K:LYS107
|
4.2
|
84.0
|
1.0
|
O
|
K:VAL89
|
4.4
|
41.2
|
1.0
|
CA
|
K:ARG90
|
4.5
|
43.5
|
1.0
|
CG
|
K:LYS107
|
4.5
|
76.3
|
1.0
|
C
|
K:ARG90
|
4.6
|
40.1
|
1.0
|
C6
|
K:LRX302
|
4.7
|
53.7
|
1.0
|
N
|
K:PHE88
|
4.8
|
42.8
|
1.0
|
O
|
K:ARG90
|
4.8
|
38.1
|
1.0
|
CG
|
K:PHE88
|
4.8
|
36.6
|
1.0
|
C7
|
K:LRX302
|
4.9
|
54.7
|
1.0
|
CD
|
K:LYS107
|
5.0
|
78.9
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 9gkg
Go back to
Fluorine Binding Sites List in 9gkg
Fluorine binding site 5 out
of 6 in the Crystal Structure of UNC119 in Complex with Squarunkin A
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 UNC119 in Complex with Squarunkin A within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
K:F302
b:54.5
occ:1.00
|
F2
|
K:LRX302
|
0.0
|
54.5
|
1.0
|
C1
|
K:LRX302
|
1.3
|
57.1
|
1.0
|
F3
|
K:LRX302
|
2.1
|
64.0
|
1.0
|
F1
|
K:LRX302
|
2.1
|
58.0
|
1.0
|
C4
|
K:LRX302
|
2.3
|
56.9
|
1.0
|
C5
|
K:LRX302
|
2.8
|
52.3
|
1.0
|
C9
|
K:LRX302
|
3.6
|
54.0
|
1.0
|
CG
|
K:LYS107
|
3.6
|
76.3
|
1.0
|
O
|
K:PHE88
|
4.0
|
41.0
|
1.0
|
CE
|
K:LYS107
|
4.1
|
84.0
|
1.0
|
C6
|
K:LRX302
|
4.1
|
53.7
|
1.0
|
CD
|
K:LYS107
|
4.3
|
78.9
|
1.0
|
CG2
|
K:ILE105
|
4.5
|
60.7
|
1.0
|
CB
|
K:LYS107
|
4.6
|
74.8
|
1.0
|
CG1
|
K:ILE105
|
4.7
|
55.8
|
1.0
|
C8
|
K:LRX302
|
4.7
|
54.3
|
1.0
|
C
|
K:PHE88
|
4.8
|
36.4
|
1.0
|
N
|
K:LYS107
|
4.8
|
68.2
|
1.0
|
C
|
K:LYS106
|
4.8
|
66.9
|
1.0
|
O
|
K:LYS106
|
4.8
|
66.4
|
1.0
|
CD1
|
K:ILE105
|
4.8
|
57.3
|
1.0
|
C
|
K:VAL89
|
4.9
|
38.6
|
1.0
|
C7
|
K:LRX302
|
4.9
|
54.7
|
1.0
|
O
|
K:VAL89
|
5.0
|
41.2
|
1.0
|
NZ
|
K:LYS107
|
5.0
|
86.1
|
1.0
|
CA
|
K:VAL89
|
5.0
|
37.5
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 9gkg
Go back to
Fluorine Binding Sites List in 9gkg
Fluorine binding site 6 out
of 6 in the Crystal Structure of UNC119 in Complex with Squarunkin A
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 UNC119 in Complex with Squarunkin A within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
K:F302
b:64.0
occ:1.00
|
F3
|
K:LRX302
|
0.0
|
64.0
|
1.0
|
C1
|
K:LRX302
|
1.3
|
57.1
|
1.0
|
F1
|
K:LRX302
|
2.1
|
58.0
|
1.0
|
F2
|
K:LRX302
|
2.1
|
54.5
|
1.0
|
C4
|
K:LRX302
|
2.4
|
56.9
|
1.0
|
C9
|
K:LRX302
|
3.2
|
54.0
|
1.0
|
C5
|
K:LRX302
|
3.2
|
52.3
|
1.0
|
O
|
K:ILE105
|
3.3
|
45.4
|
1.0
|
CG2
|
K:ILE105
|
3.3
|
60.7
|
1.0
|
N
|
K:ARG90
|
3.6
|
41.4
|
1.0
|
CA
|
K:ARG90
|
3.7
|
43.5
|
1.0
|
C
|
K:VAL89
|
3.7
|
38.6
|
1.0
|
O
|
K:VAL89
|
3.8
|
41.2
|
1.0
|
C
|
K:ILE105
|
3.9
|
49.8
|
1.0
|
N
|
K:PHE91
|
3.9
|
40.6
|
1.0
|
C
|
K:ARG90
|
3.9
|
40.1
|
1.0
|
CB
|
K:ILE105
|
4.3
|
53.1
|
1.0
|
CG1
|
K:ILE105
|
4.3
|
55.8
|
1.0
|
C
|
K:LYS106
|
4.3
|
66.9
|
1.0
|
CA
|
K:LYS106
|
4.3
|
63.2
|
1.0
|
CA
|
K:VAL89
|
4.4
|
37.5
|
1.0
|
N
|
K:LYS106
|
4.4
|
59.7
|
1.0
|
O
|
K:PHE88
|
4.4
|
41.0
|
1.0
|
C6
|
K:LRX302
|
4.4
|
53.7
|
1.0
|
C8
|
K:LRX302
|
4.4
|
54.3
|
1.0
|
CB
|
K:PHE91
|
4.5
|
37.7
|
1.0
|
N
|
K:LYS107
|
4.5
|
68.2
|
1.0
|
N
|
K:VAL89
|
4.6
|
33.1
|
1.0
|
O
|
K:ARG90
|
4.6
|
38.1
|
1.0
|
O
|
K:LYS106
|
4.7
|
66.4
|
1.0
|
CA
|
K:ILE105
|
4.7
|
48.7
|
1.0
|
C
|
K:PHE88
|
4.7
|
36.4
|
1.0
|
CG
|
K:LYS107
|
4.7
|
76.3
|
1.0
|
CA
|
K:PHE91
|
4.8
|
39.6
|
1.0
|
C7
|
K:LRX302
|
5.0
|
54.7
|
1.0
|
CD1
|
K:ILE105
|
5.0
|
57.3
|
1.0
|
|
Reference:
T.Yelland,
S.Ismail.
Crystal Structure of UNC119 in Complex with Squarunkin A To Be Published.
Page generated: Sat Feb 8 18:21:43 2025
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