Fluorine in PDB 6x2j: Structure of Human TRPA1 in Complex with Agonist GNE551
Other elements in 6x2j:
The structure of Structure of Human TRPA1 in Complex with Agonist GNE551 also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Structure of Human TRPA1 in Complex with Agonist GNE551
(pdb code 6x2j). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the
Structure of Human TRPA1 in Complex with Agonist GNE551, PDB code: 6x2j:
Jump to Fluorine binding site number:
1;
2;
3;
4;
Fluorine binding site 1 out
of 4 in 6x2j
Go back to
Fluorine Binding Sites List in 6x2j
Fluorine binding site 1 out
of 4 in the Structure of Human TRPA1 in Complex with Agonist GNE551
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Structure of Human TRPA1 in Complex with Agonist GNE551 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1101
b:75.4
occ:1.00
|
F24
|
A:ULJ1101
|
0.0
|
75.4
|
1.0
|
C23
|
A:ULJ1101
|
1.3
|
75.4
|
1.0
|
C18
|
A:ULJ1101
|
2.3
|
75.4
|
1.0
|
C22
|
A:ULJ1101
|
2.3
|
75.4
|
1.0
|
HB3
|
A:ALA939
|
2.4
|
89.4
|
1.0
|
H40
|
A:ULJ1101
|
2.6
|
75.4
|
1.0
|
H37
|
A:ULJ1101
|
2.6
|
75.4
|
1.0
|
HB2
|
A:ALA939
|
2.7
|
89.4
|
1.0
|
C17
|
A:ULJ1101
|
2.8
|
75.4
|
1.0
|
H36
|
A:ULJ1101
|
2.8
|
75.4
|
1.0
|
CB
|
A:ALA939
|
3.0
|
89.4
|
1.0
|
O
|
A:ALA939
|
3.1
|
89.4
|
1.0
|
C
|
A:ALA939
|
3.2
|
89.4
|
1.0
|
HA
|
A:GLN940
|
3.5
|
86.6
|
1.0
|
C21
|
A:ULJ1101
|
3.6
|
75.4
|
1.0
|
C19
|
A:ULJ1101
|
3.6
|
75.4
|
1.0
|
N
|
A:GLN940
|
3.6
|
86.6
|
1.0
|
CA
|
A:ALA939
|
3.7
|
89.4
|
1.0
|
HD13
|
A:LEU936
|
3.7
|
91.0
|
1.0
|
HG
|
A:SER943
|
3.8
|
84.7
|
1.0
|
HB1
|
A:ALA939
|
3.9
|
89.4
|
1.0
|
C20
|
A:ULJ1101
|
4.1
|
75.4
|
1.0
|
CA
|
A:GLN940
|
4.1
|
86.6
|
1.0
|
HB2
|
A:GLN940
|
4.1
|
86.6
|
1.0
|
H
|
A:GLN940
|
4.1
|
86.6
|
1.0
|
N14
|
A:ULJ1101
|
4.2
|
75.4
|
1.0
|
OG
|
A:SER943
|
4.2
|
84.7
|
1.0
|
O
|
A:LEU936
|
4.3
|
91.0
|
1.0
|
HA
|
A:ALA939
|
4.4
|
89.4
|
1.0
|
OE1
|
A:GLN940
|
4.4
|
86.6
|
1.0
|
H42
|
A:ULJ1101
|
4.5
|
75.4
|
1.0
|
H38
|
A:ULJ1101
|
4.5
|
75.4
|
1.0
|
HA
|
A:LEU936
|
4.6
|
91.0
|
1.0
|
CB
|
A:GLN940
|
4.7
|
86.6
|
1.0
|
HD11
|
A:LEU936
|
4.7
|
91.0
|
1.0
|
CD1
|
A:LEU936
|
4.7
|
91.0
|
1.0
|
HB2
|
A:SER943
|
4.8
|
84.7
|
1.0
|
N
|
A:ALA939
|
4.8
|
89.4
|
1.0
|
|
Fluorine binding site 2 out
of 4 in 6x2j
Go back to
Fluorine Binding Sites List in 6x2j
Fluorine binding site 2 out
of 4 in the Structure of Human TRPA1 in Complex with Agonist GNE551
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Structure of Human TRPA1 in Complex with Agonist GNE551 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1101
b:76.5
occ:1.00
|
F24
|
B:ULJ1101
|
0.0
|
76.5
|
1.0
|
C23
|
B:ULJ1101
|
1.3
|
76.5
|
1.0
|
C18
|
B:ULJ1101
|
2.3
|
76.5
|
1.0
|
C22
|
B:ULJ1101
|
2.3
|
76.5
|
1.0
|
HB2
|
B:ALA939
|
2.4
|
89.4
|
1.0
|
H40
|
B:ULJ1101
|
2.6
|
76.5
|
1.0
|
H37
|
B:ULJ1101
|
2.6
|
76.5
|
1.0
|
HB3
|
B:ALA939
|
2.7
|
89.4
|
1.0
|
C17
|
B:ULJ1101
|
2.8
|
76.5
|
1.0
|
H36
|
B:ULJ1101
|
2.8
|
76.5
|
1.0
|
CB
|
B:ALA939
|
3.0
|
89.4
|
1.0
|
O
|
B:ALA939
|
3.1
|
89.4
|
1.0
|
C
|
B:ALA939
|
3.3
|
89.4
|
1.0
|
HA
|
B:GLN940
|
3.5
|
86.6
|
1.0
|
C21
|
B:ULJ1101
|
3.6
|
76.5
|
1.0
|
C19
|
B:ULJ1101
|
3.6
|
76.5
|
1.0
|
HG
|
B:SER943
|
3.6
|
84.7
|
1.0
|
N
|
B:GLN940
|
3.7
|
86.6
|
1.0
|
CA
|
B:ALA939
|
3.7
|
89.4
|
1.0
|
HD13
|
B:LEU936
|
3.8
|
91.0
|
1.0
|
HB1
|
B:ALA939
|
3.9
|
89.4
|
1.0
|
OG
|
B:SER943
|
4.0
|
84.7
|
1.0
|
C20
|
B:ULJ1101
|
4.1
|
76.5
|
1.0
|
CA
|
B:GLN940
|
4.1
|
86.6
|
1.0
|
HB2
|
B:GLN940
|
4.2
|
86.6
|
1.0
|
N14
|
B:ULJ1101
|
4.2
|
76.5
|
1.0
|
H
|
B:GLN940
|
4.2
|
86.6
|
1.0
|
HA
|
B:ALA939
|
4.3
|
89.4
|
1.0
|
OE1
|
B:GLN940
|
4.4
|
86.6
|
1.0
|
O
|
B:LEU936
|
4.4
|
91.0
|
1.0
|
H42
|
B:ULJ1101
|
4.4
|
76.5
|
1.0
|
H38
|
B:ULJ1101
|
4.5
|
76.5
|
1.0
|
HA
|
B:LEU936
|
4.7
|
91.0
|
1.0
|
HB2
|
B:SER943
|
4.7
|
84.7
|
1.0
|
HD11
|
B:LEU936
|
4.7
|
91.0
|
1.0
|
CD1
|
B:LEU936
|
4.7
|
91.0
|
1.0
|
CB
|
B:GLN940
|
4.7
|
86.6
|
1.0
|
N
|
B:ALA939
|
4.9
|
89.4
|
1.0
|
CB
|
B:SER943
|
5.0
|
84.7
|
1.0
|
|
Fluorine binding site 3 out
of 4 in 6x2j
Go back to
Fluorine Binding Sites List in 6x2j
Fluorine binding site 3 out
of 4 in the Structure of Human TRPA1 in Complex with Agonist GNE551
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Structure of Human TRPA1 in Complex with Agonist GNE551 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F1101
b:78.9
occ:1.00
|
F24
|
C:ULJ1101
|
0.0
|
78.9
|
1.0
|
C23
|
C:ULJ1101
|
1.3
|
78.9
|
1.0
|
C22
|
C:ULJ1101
|
2.3
|
78.9
|
1.0
|
C18
|
C:ULJ1101
|
2.3
|
78.9
|
1.0
|
HB2
|
C:ALA939
|
2.5
|
89.4
|
1.0
|
H40
|
C:ULJ1101
|
2.6
|
78.9
|
1.0
|
HB3
|
C:ALA939
|
2.7
|
89.4
|
1.0
|
H37
|
C:ULJ1101
|
2.7
|
78.9
|
1.0
|
H36
|
C:ULJ1101
|
2.7
|
78.9
|
1.0
|
C17
|
C:ULJ1101
|
2.8
|
78.9
|
1.0
|
CB
|
C:ALA939
|
3.0
|
89.4
|
1.0
|
O
|
C:ALA939
|
3.0
|
89.4
|
1.0
|
C
|
C:ALA939
|
3.1
|
89.4
|
1.0
|
N
|
C:GLN940
|
3.5
|
86.6
|
1.0
|
HA
|
C:GLN940
|
3.5
|
86.6
|
1.0
|
C21
|
C:ULJ1101
|
3.6
|
78.9
|
1.0
|
C19
|
C:ULJ1101
|
3.6
|
78.9
|
1.0
|
CA
|
C:ALA939
|
3.6
|
89.4
|
1.0
|
HG
|
C:SER943
|
3.7
|
84.7
|
1.0
|
HD13
|
C:LEU936
|
3.7
|
91.0
|
1.0
|
HB1
|
C:ALA939
|
3.9
|
89.4
|
1.0
|
H
|
C:GLN940
|
4.0
|
86.6
|
1.0
|
CA
|
C:GLN940
|
4.0
|
86.6
|
1.0
|
HB2
|
C:GLN940
|
4.0
|
86.6
|
1.0
|
C20
|
C:ULJ1101
|
4.1
|
78.9
|
1.0
|
HA
|
C:ALA939
|
4.1
|
89.4
|
1.0
|
N14
|
C:ULJ1101
|
4.2
|
78.9
|
1.0
|
OE1
|
C:GLN940
|
4.2
|
86.6
|
1.0
|
O
|
C:LEU936
|
4.3
|
91.0
|
1.0
|
OG
|
C:SER943
|
4.3
|
84.7
|
1.0
|
H38
|
C:ULJ1101
|
4.5
|
78.9
|
1.0
|
H42
|
C:ULJ1101
|
4.6
|
78.9
|
1.0
|
CB
|
C:GLN940
|
4.6
|
86.6
|
1.0
|
HA
|
C:LEU936
|
4.6
|
91.0
|
1.0
|
HD11
|
C:LEU936
|
4.7
|
91.0
|
1.0
|
CD1
|
C:LEU936
|
4.7
|
91.0
|
1.0
|
N
|
C:ALA939
|
4.8
|
89.4
|
1.0
|
HB3
|
C:SER943
|
4.8
|
84.7
|
1.0
|
H
|
C:ALA939
|
4.8
|
89.4
|
1.0
|
|
Fluorine binding site 4 out
of 4 in 6x2j
Go back to
Fluorine Binding Sites List in 6x2j
Fluorine binding site 4 out
of 4 in the Structure of Human TRPA1 in Complex with Agonist GNE551
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Structure of Human TRPA1 in Complex with Agonist GNE551 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F1101
b:78.2
occ:1.00
|
F24
|
D:ULJ1101
|
0.0
|
78.2
|
1.0
|
C23
|
D:ULJ1101
|
1.3
|
78.2
|
1.0
|
C18
|
D:ULJ1101
|
2.3
|
78.2
|
1.0
|
C22
|
D:ULJ1101
|
2.3
|
78.2
|
1.0
|
HB2
|
D:ALA939
|
2.4
|
89.4
|
1.0
|
H40
|
D:ULJ1101
|
2.6
|
78.2
|
1.0
|
HB3
|
D:ALA939
|
2.6
|
89.4
|
1.0
|
H37
|
D:ULJ1101
|
2.7
|
78.2
|
1.0
|
H36
|
D:ULJ1101
|
2.7
|
78.2
|
1.0
|
C17
|
D:ULJ1101
|
2.8
|
78.2
|
1.0
|
O
|
D:ALA939
|
2.9
|
89.4
|
1.0
|
CB
|
D:ALA939
|
2.9
|
89.4
|
1.0
|
C
|
D:ALA939
|
3.0
|
89.4
|
1.0
|
HA
|
D:GLN940
|
3.4
|
86.6
|
1.0
|
N
|
D:GLN940
|
3.4
|
86.6
|
1.0
|
CA
|
D:ALA939
|
3.5
|
89.4
|
1.0
|
C21
|
D:ULJ1101
|
3.6
|
78.2
|
1.0
|
C19
|
D:ULJ1101
|
3.6
|
78.2
|
1.0
|
HD12
|
D:LEU936
|
3.7
|
91.0
|
1.0
|
HG
|
D:SER943
|
3.7
|
84.7
|
1.0
|
HB1
|
D:ALA939
|
3.9
|
89.4
|
1.0
|
CA
|
D:GLN940
|
3.9
|
86.6
|
1.0
|
HB2
|
D:GLN940
|
3.9
|
86.6
|
1.0
|
H
|
D:GLN940
|
3.9
|
86.6
|
1.0
|
C20
|
D:ULJ1101
|
4.1
|
78.2
|
1.0
|
O
|
D:LEU936
|
4.1
|
91.0
|
1.0
|
N14
|
D:ULJ1101
|
4.2
|
78.2
|
1.0
|
HA
|
D:ALA939
|
4.2
|
89.4
|
1.0
|
OE1
|
D:GLN940
|
4.2
|
86.6
|
1.0
|
OG
|
D:SER943
|
4.4
|
84.7
|
1.0
|
HA
|
D:LEU936
|
4.4
|
91.0
|
1.0
|
H38
|
D:ULJ1101
|
4.5
|
78.2
|
1.0
|
CB
|
D:GLN940
|
4.5
|
86.6
|
1.0
|
H42
|
D:ULJ1101
|
4.5
|
78.2
|
1.0
|
CD1
|
D:LEU936
|
4.6
|
91.0
|
1.0
|
N
|
D:ALA939
|
4.6
|
89.4
|
1.0
|
HD11
|
D:LEU936
|
4.6
|
91.0
|
1.0
|
H
|
D:ALA939
|
4.8
|
89.4
|
1.0
|
CD
|
D:GLN940
|
4.9
|
86.6
|
1.0
|
HG
|
D:LEU936
|
4.9
|
91.0
|
1.0
|
HB3
|
D:SER943
|
4.9
|
84.7
|
1.0
|
|
Reference:
C.Liu,
R.Reese,
S.Vu,
L.Rouge,
S.D.Shields,
S.Kakiuchi-Kiyota,
H.Chen,
K.Johnson,
Y.P.Shi,
T.Chernov-Rogan,
D.M.Z.Greiner,
P.B.Kohli,
D.Hackos,
B.Brillantes,
C.Tam,
T.Li,
J.Wang,
B.Safina,
S.Magnuson,
M.Volgraf,
J.Payandeh,
J.Zheng,
A.Rohou,
J.Chen.
A Non-Covalent Ligand Reveals Biased Agonism of the TRPA1 Ion Channel. Neuron 2020.
ISSN: ISSN 0896-6273
PubMed: 33152265
DOI: 10.1016/J.NEURON.2020.10.014
Page generated: Fri Aug 2 03:56:13 2024
|