Fluorine in PDB 7sii: Human Sting Bound to Both Cgamp and 1-[(2-Chloro-6-Fluorophenyl) Methyl]-3,3-Dimethyl-2-Oxo-N-[(2,4,6-Trifluorophenyl)Methyl]-2,3- Dihydro-1H-Indole-6-Carboxamide (Compound 53)
Other elements in 7sii:
The structure of Human Sting Bound to Both Cgamp and 1-[(2-Chloro-6-Fluorophenyl) Methyl]-3,3-Dimethyl-2-Oxo-N-[(2,4,6-Trifluorophenyl)Methyl]-2,3- Dihydro-1H-Indole-6-Carboxamide (Compound 53) also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Human Sting Bound to Both Cgamp and 1-[(2-Chloro-6-Fluorophenyl) Methyl]-3,3-Dimethyl-2-Oxo-N-[(2,4,6-Trifluorophenyl)Methyl]-2,3- Dihydro-1H-Indole-6-Carboxamide (Compound 53)
(pdb code 7sii). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the
Human Sting Bound to Both Cgamp and 1-[(2-Chloro-6-Fluorophenyl) Methyl]-3,3-Dimethyl-2-Oxo-N-[(2,4,6-Trifluorophenyl)Methyl]-2,3- Dihydro-1H-Indole-6-Carboxamide (Compound 53), PDB code: 7sii:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Fluorine binding site 1 out
of 8 in 7sii
Go back to
Fluorine Binding Sites List in 7sii
Fluorine binding site 1 out
of 8 in the Human Sting Bound to Both Cgamp and 1-[(2-Chloro-6-Fluorophenyl) Methyl]-3,3-Dimethyl-2-Oxo-N-[(2,4,6-Trifluorophenyl)Methyl]-2,3- Dihydro-1H-Indole-6-Carboxamide (Compound 53)
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Human Sting Bound to Both Cgamp and 1-[(2-Chloro-6-Fluorophenyl) Methyl]-3,3-Dimethyl-2-Oxo-N-[(2,4,6-Trifluorophenyl)Methyl]-2,3- Dihydro-1H-Indole-6-Carboxamide (Compound 53) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:68.5
occ:1.00
|
F10
|
A:9IM401
|
0.0
|
68.5
|
1.0
|
|
C09
|
A:9IM401
|
1.4
|
68.5
|
1.0
|
|
C11
|
A:9IM401
|
2.4
|
68.5
|
1.0
|
|
C08
|
A:9IM401
|
2.4
|
68.5
|
1.0
|
|
H072
|
A:9IM401
|
2.4
|
68.5
|
1.0
|
|
H171
|
A:9IM401
|
2.4
|
68.5
|
1.0
|
|
HA
|
B:HIS50
|
2.5
|
68.9
|
1.0
|
|
H111
|
A:9IM401
|
2.5
|
68.5
|
1.0
|
|
C07
|
A:9IM401
|
2.9
|
68.5
|
1.0
|
|
HB2
|
B:HIS50
|
2.9
|
68.9
|
1.0
|
|
HD2
|
B:HIS50
|
3.1
|
68.9
|
1.0
|
|
CA
|
B:HIS50
|
3.2
|
68.9
|
1.0
|
|
F25
|
A:9IM401
|
3.2
|
68.5
|
1.0
|
|
H211
|
A:9IM401
|
3.3
|
68.5
|
1.0
|
|
C17
|
A:9IM401
|
3.3
|
68.5
|
1.0
|
|
CB
|
B:HIS50
|
3.4
|
68.9
|
1.0
|
|
N
|
B:HIS50
|
3.4
|
68.9
|
1.0
|
|
C24
|
A:9IM401
|
3.5
|
68.5
|
1.0
|
|
H261
|
A:9IM401
|
3.5
|
68.5
|
1.0
|
|
H071
|
A:9IM401
|
3.6
|
68.5
|
1.0
|
|
C12
|
A:9IM401
|
3.6
|
68.5
|
1.0
|
|
C14
|
A:9IM401
|
3.6
|
68.5
|
1.0
|
|
C26
|
A:9IM401
|
3.6
|
68.5
|
1.0
|
|
H
|
B:HIS50
|
3.7
|
68.9
|
1.0
|
|
N06
|
A:9IM401
|
3.7
|
68.5
|
1.0
|
|
CD2
|
B:HIS50
|
3.8
|
68.9
|
1.0
|
|
C16
|
A:9IM401
|
3.8
|
68.5
|
1.0
|
|
C
|
B:LEU49
|
3.9
|
70.7
|
1.0
|
|
CG
|
B:HIS50
|
4.0
|
68.9
|
1.0
|
|
N21
|
A:9IM401
|
4.0
|
68.5
|
1.0
|
|
O
|
B:LEU49
|
4.1
|
70.7
|
1.0
|
|
OG
|
B:SER53
|
4.1
|
69.8
|
1.0
|
|
C13
|
A:9IM401
|
4.1
|
68.5
|
1.0
|
|
HB3
|
B:LEU49
|
4.2
|
70.7
|
1.0
|
|
HG
|
B:SER53
|
4.2
|
69.8
|
1.0
|
|
C23
|
A:9IM401
|
4.3
|
68.5
|
1.0
|
|
HB3
|
B:HIS50
|
4.3
|
68.9
|
1.0
|
|
O
|
B:TYR46
|
4.4
|
70.1
|
1.0
|
|
H121
|
A:9IM401
|
4.4
|
68.5
|
1.0
|
|
HB2
|
B:LEU49
|
4.4
|
70.7
|
1.0
|
|
HB3
|
B:SER53
|
4.4
|
69.8
|
1.0
|
|
C18
|
A:9IM401
|
4.4
|
68.5
|
1.0
|
|
C
|
B:HIS50
|
4.5
|
68.9
|
1.0
|
|
C27
|
A:9IM401
|
4.6
|
68.5
|
1.0
|
|
CB
|
B:LEU49
|
4.7
|
70.7
|
1.0
|
|
C19
|
A:9IM401
|
4.7
|
68.5
|
1.0
|
|
CB
|
B:SER53
|
4.8
|
69.8
|
1.0
|
|
C22
|
A:9IM401
|
4.8
|
68.5
|
1.0
|
|
O
|
B:HIS50
|
4.9
|
68.9
|
1.0
|
|
CA
|
B:LEU49
|
4.9
|
70.7
|
1.0
|
|
Fluorine binding site 2 out
of 8 in 7sii
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Fluorine Binding Sites List in 7sii
Fluorine binding site 2 out
of 8 in the Human Sting Bound to Both Cgamp and 1-[(2-Chloro-6-Fluorophenyl) Methyl]-3,3-Dimethyl-2-Oxo-N-[(2,4,6-Trifluorophenyl)Methyl]-2,3- Dihydro-1H-Indole-6-Carboxamide (Compound 53)
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Human Sting Bound to Both Cgamp and 1-[(2-Chloro-6-Fluorophenyl) Methyl]-3,3-Dimethyl-2-Oxo-N-[(2,4,6-Trifluorophenyl)Methyl]-2,3- Dihydro-1H-Indole-6-Carboxamide (Compound 53) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:68.5
occ:1.00
|
F25
|
A:9IM401
|
0.0
|
68.5
|
1.0
|
|
C24
|
A:9IM401
|
1.4
|
68.5
|
1.0
|
|
C23
|
A:9IM401
|
2.4
|
68.5
|
1.0
|
|
C26
|
A:9IM401
|
2.4
|
68.5
|
1.0
|
|
H111
|
A:9IM401
|
2.5
|
68.5
|
1.0
|
|
N21
|
A:9IM401
|
2.5
|
68.5
|
1.0
|
|
H211
|
A:9IM401
|
2.6
|
68.5
|
1.0
|
|
H261
|
A:9IM401
|
2.6
|
68.5
|
1.0
|
|
C22
|
A:9IM401
|
2.8
|
68.5
|
1.0
|
|
H222
|
A:9IM401
|
2.9
|
68.5
|
1.0
|
|
C11
|
A:9IM401
|
3.0
|
68.5
|
1.0
|
|
H171
|
A:9IM401
|
3.0
|
68.5
|
1.0
|
|
HD3
|
A:PRO115
|
3.0
|
70.4
|
1.0
|
|
HA2
|
A:GLY114
|
3.0
|
67.9
|
1.0
|
|
C19
|
A:9IM401
|
3.2
|
68.5
|
1.0
|
|
F10
|
A:9IM401
|
3.2
|
68.5
|
1.0
|
|
C09
|
A:9IM401
|
3.3
|
68.5
|
1.0
|
|
HA3
|
A:GLY114
|
3.6
|
67.9
|
1.0
|
|
C30
|
A:9IM401
|
3.6
|
68.5
|
1.0
|
|
C27
|
A:9IM401
|
3.6
|
68.5
|
1.0
|
|
C17
|
A:9IM401
|
3.7
|
68.5
|
1.0
|
|
H221
|
A:9IM401
|
3.7
|
68.5
|
1.0
|
|
CA
|
A:GLY114
|
3.8
|
67.9
|
1.0
|
|
O20
|
A:9IM401
|
3.8
|
68.5
|
1.0
|
|
HD2
|
A:PRO115
|
3.8
|
70.4
|
1.0
|
|
CD
|
A:PRO115
|
3.8
|
70.4
|
1.0
|
|
C18
|
A:9IM401
|
3.9
|
68.5
|
1.0
|
|
C12
|
A:9IM401
|
3.9
|
68.5
|
1.0
|
|
HH
|
A:TYR106
|
4.1
|
67.5
|
1.0
|
|
C29
|
A:9IM401
|
4.1
|
68.5
|
1.0
|
|
H121
|
A:9IM401
|
4.1
|
68.5
|
1.0
|
|
HB2
|
B:HIS50
|
4.3
|
68.9
|
1.0
|
|
C08
|
A:9IM401
|
4.4
|
68.5
|
1.0
|
|
OH
|
A:TYR106
|
4.5
|
67.5
|
1.0
|
|
HB3
|
B:TYR46
|
4.5
|
70.1
|
1.0
|
|
HG2
|
A:MET120
|
4.5
|
70.7
|
1.0
|
|
N
|
A:GLY114
|
4.6
|
67.9
|
1.0
|
|
N
|
A:PRO115
|
4.7
|
70.4
|
1.0
|
|
HD2
|
B:HIS50
|
4.7
|
68.9
|
1.0
|
|
F31
|
A:9IM401
|
4.7
|
68.5
|
1.0
|
|
F28
|
A:9IM401
|
4.8
|
68.5
|
1.0
|
|
C
|
A:GLY114
|
4.8
|
67.9
|
1.0
|
|
HG22
|
A:VAL113
|
4.8
|
67.1
|
1.0
|
|
HG3
|
A:MET120
|
4.8
|
70.7
|
1.0
|
|
CG
|
A:PRO115
|
4.8
|
70.4
|
1.0
|
|
C16
|
A:9IM401
|
4.9
|
68.5
|
1.0
|
|
C13
|
A:9IM401
|
4.9
|
68.5
|
1.0
|
|
HG2
|
A:PRO115
|
4.9
|
70.4
|
1.0
|
|
HD1
|
B:TYR46
|
4.9
|
70.1
|
1.0
|
|
HG3
|
A:PRO115
|
5.0
|
70.4
|
1.0
|
|
H
|
A:GLY114
|
5.0
|
67.9
|
1.0
|
|
O
|
A:VAL113
|
5.0
|
67.1
|
1.0
|
|
Fluorine binding site 3 out
of 8 in 7sii
Go back to
Fluorine Binding Sites List in 7sii
Fluorine binding site 3 out
of 8 in the Human Sting Bound to Both Cgamp and 1-[(2-Chloro-6-Fluorophenyl) Methyl]-3,3-Dimethyl-2-Oxo-N-[(2,4,6-Trifluorophenyl)Methyl]-2,3- Dihydro-1H-Indole-6-Carboxamide (Compound 53)
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Human Sting Bound to Both Cgamp and 1-[(2-Chloro-6-Fluorophenyl) Methyl]-3,3-Dimethyl-2-Oxo-N-[(2,4,6-Trifluorophenyl)Methyl]-2,3- Dihydro-1H-Indole-6-Carboxamide (Compound 53) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:68.5
occ:1.00
|
F28
|
A:9IM401
|
0.0
|
68.5
|
1.0
|
|
C27
|
A:9IM401
|
1.4
|
68.5
|
1.0
|
|
C26
|
A:9IM401
|
2.4
|
68.5
|
1.0
|
|
C29
|
A:9IM401
|
2.4
|
68.5
|
1.0
|
|
HB3
|
A:LEU123
|
2.4
|
71.1
|
1.0
|
|
HD23
|
A:LEU123
|
2.5
|
71.1
|
1.0
|
|
H261
|
A:9IM401
|
2.6
|
68.5
|
1.0
|
|
H291
|
A:9IM401
|
2.6
|
68.5
|
1.0
|
|
HA
|
B:LEU47
|
2.6
|
69.7
|
1.0
|
|
HB2
|
B:HIS50
|
3.0
|
68.9
|
1.0
|
|
CB
|
A:LEU123
|
3.3
|
71.1
|
1.0
|
|
O
|
B:TYR46
|
3.3
|
70.1
|
1.0
|
|
HB3
|
B:HIS50
|
3.3
|
68.9
|
1.0
|
|
CD2
|
A:LEU123
|
3.4
|
71.1
|
1.0
|
|
HB3
|
B:TYR46
|
3.4
|
70.1
|
1.0
|
|
CA
|
B:LEU47
|
3.4
|
69.7
|
1.0
|
|
C
|
B:TYR46
|
3.5
|
70.1
|
1.0
|
|
CB
|
B:HIS50
|
3.5
|
68.9
|
1.0
|
|
HB2
|
A:LEU123
|
3.6
|
71.1
|
1.0
|
|
N
|
B:LEU47
|
3.6
|
69.7
|
1.0
|
|
HD22
|
A:LEU123
|
3.6
|
71.1
|
1.0
|
|
C24
|
A:9IM401
|
3.6
|
68.5
|
1.0
|
|
C30
|
A:9IM401
|
3.6
|
68.5
|
1.0
|
|
CG
|
A:LEU123
|
3.8
|
71.1
|
1.0
|
|
HG
|
A:LEU123
|
3.9
|
71.1
|
1.0
|
|
HB2
|
B:LEU47
|
4.0
|
69.7
|
1.0
|
|
CG
|
B:HIS50
|
4.0
|
68.9
|
1.0
|
|
H
|
B:LEU47
|
4.1
|
69.7
|
1.0
|
|
CB
|
B:TYR46
|
4.1
|
70.1
|
1.0
|
|
HD21
|
A:LEU123
|
4.1
|
71.1
|
1.0
|
|
C23
|
A:9IM401
|
4.1
|
68.5
|
1.0
|
|
HB2
|
B:TYR46
|
4.2
|
70.1
|
1.0
|
|
CB
|
B:LEU47
|
4.3
|
69.7
|
1.0
|
|
ND1
|
B:HIS50
|
4.3
|
68.9
|
1.0
|
|
H
|
B:HIS50
|
4.4
|
68.9
|
1.0
|
|
C
|
A:LEU123
|
4.4
|
71.1
|
1.0
|
|
CA
|
B:TYR46
|
4.4
|
70.1
|
1.0
|
|
CA
|
A:LEU123
|
4.4
|
71.1
|
1.0
|
|
C
|
B:LEU47
|
4.5
|
69.7
|
1.0
|
|
H111
|
A:9IM401
|
4.5
|
68.5
|
1.0
|
|
O
|
A:LEU123
|
4.5
|
71.1
|
1.0
|
|
HG
|
B:LEU47
|
4.6
|
69.7
|
1.0
|
|
O
|
B:LEU47
|
4.6
|
69.7
|
1.0
|
|
F25
|
A:9IM401
|
4.8
|
68.5
|
1.0
|
|
F31
|
A:9IM401
|
4.8
|
68.5
|
1.0
|
|
HA
|
A:LEU123
|
4.8
|
71.1
|
1.0
|
|
HA
|
B:TYR46
|
4.8
|
70.1
|
1.0
|
|
N
|
A:LEU124
|
4.8
|
69.3
|
1.0
|
|
CD2
|
B:HIS50
|
4.9
|
68.9
|
1.0
|
|
HA
|
A:LEU124
|
4.9
|
69.3
|
1.0
|
|
CA
|
B:HIS50
|
4.9
|
68.9
|
1.0
|
|
HB3
|
A:SER127
|
4.9
|
71.0
|
1.0
|
|
HG2
|
A:PRO115
|
4.9
|
70.4
|
1.0
|
|
HD12
|
B:LEU47
|
5.0
|
69.7
|
1.0
|
|
Fluorine binding site 4 out
of 8 in 7sii
Go back to
Fluorine Binding Sites List in 7sii
Fluorine binding site 4 out
of 8 in the Human Sting Bound to Both Cgamp and 1-[(2-Chloro-6-Fluorophenyl) Methyl]-3,3-Dimethyl-2-Oxo-N-[(2,4,6-Trifluorophenyl)Methyl]-2,3- Dihydro-1H-Indole-6-Carboxamide (Compound 53)
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Human Sting Bound to Both Cgamp and 1-[(2-Chloro-6-Fluorophenyl) Methyl]-3,3-Dimethyl-2-Oxo-N-[(2,4,6-Trifluorophenyl)Methyl]-2,3- Dihydro-1H-Indole-6-Carboxamide (Compound 53) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F401
b:68.5
occ:1.00
|
F31
|
A:9IM401
|
0.0
|
68.5
|
1.0
|
|
C30
|
A:9IM401
|
1.4
|
68.5
|
1.0
|
|
C23
|
A:9IM401
|
2.4
|
68.5
|
1.0
|
|
C29
|
A:9IM401
|
2.4
|
68.5
|
1.0
|
|
HB2
|
A:LEU124
|
2.4
|
69.3
|
1.0
|
|
H221
|
A:9IM401
|
2.5
|
68.5
|
1.0
|
|
HD13
|
A:LEU124
|
2.5
|
69.3
|
1.0
|
|
H291
|
A:9IM401
|
2.6
|
68.5
|
1.0
|
|
HG2
|
A:MET120
|
2.6
|
70.7
|
1.0
|
|
C22
|
A:9IM401
|
2.9
|
68.5
|
1.0
|
|
HD22
|
A:LEU124
|
3.1
|
69.3
|
1.0
|
|
SD
|
A:MET120
|
3.2
|
70.7
|
1.0
|
|
CG
|
A:MET120
|
3.3
|
70.7
|
1.0
|
|
CB
|
A:LEU124
|
3.3
|
69.3
|
1.0
|
|
HB2
|
A:SER53
|
3.3
|
65.8
|
1.0
|
|
H222
|
A:9IM401
|
3.4
|
68.5
|
1.0
|
|
CD1
|
A:LEU124
|
3.4
|
69.3
|
1.0
|
|
O
|
A:MET120
|
3.5
|
70.7
|
1.0
|
|
C24
|
A:9IM401
|
3.6
|
68.5
|
1.0
|
|
C27
|
A:9IM401
|
3.6
|
68.5
|
1.0
|
|
HG3
|
A:MET120
|
3.7
|
70.7
|
1.0
|
|
CG
|
A:LEU124
|
3.7
|
69.3
|
1.0
|
|
HA
|
A:LEU124
|
3.8
|
69.3
|
1.0
|
|
CD2
|
A:LEU124
|
3.8
|
69.3
|
1.0
|
|
H
|
A:LEU124
|
3.9
|
69.3
|
1.0
|
|
HD11
|
A:LEU124
|
4.0
|
69.3
|
1.0
|
|
HB3
|
A:LEU124
|
4.0
|
69.3
|
1.0
|
|
CA
|
A:LEU124
|
4.0
|
69.3
|
1.0
|
|
HD12
|
A:LEU124
|
4.0
|
69.3
|
1.0
|
|
N21
|
A:9IM401
|
4.0
|
68.5
|
1.0
|
|
C26
|
A:9IM401
|
4.1
|
68.5
|
1.0
|
|
N
|
A:LEU124
|
4.1
|
69.3
|
1.0
|
|
CB
|
A:SER53
|
4.2
|
65.8
|
1.0
|
|
H211
|
A:9IM401
|
4.2
|
68.5
|
1.0
|
|
HB3
|
A:SER53
|
4.2
|
65.8
|
1.0
|
|
C
|
A:MET120
|
4.3
|
70.7
|
1.0
|
|
HD23
|
A:LEU124
|
4.4
|
69.3
|
1.0
|
|
HA
|
A:MET120
|
4.4
|
70.7
|
1.0
|
|
HD21
|
A:LEU124
|
4.5
|
69.3
|
1.0
|
|
NE2
|
B:HIS50
|
4.5
|
68.9
|
1.0
|
|
CB
|
A:MET120
|
4.5
|
70.7
|
1.0
|
|
CD2
|
B:HIS50
|
4.6
|
68.9
|
1.0
|
|
HG
|
A:LEU124
|
4.6
|
69.3
|
1.0
|
|
HA
|
A:SER53
|
4.6
|
65.8
|
1.0
|
|
CA
|
A:MET120
|
4.7
|
70.7
|
1.0
|
|
F25
|
A:9IM401
|
4.7
|
68.5
|
1.0
|
|
HD2
|
B:HIS50
|
4.8
|
68.9
|
1.0
|
|
F28
|
A:9IM401
|
4.8
|
68.5
|
1.0
|
|
HB2
|
A:LEU123
|
4.8
|
71.1
|
1.0
|
|
CE1
|
B:HIS50
|
4.9
|
68.9
|
1.0
|
|
CE
|
A:MET120
|
4.9
|
70.7
|
1.0
|
|
HB3
|
A:LEU123
|
4.9
|
71.1
|
1.0
|
|
CA
|
A:SER53
|
5.0
|
65.8
|
1.0
|
|
Fluorine binding site 5 out
of 8 in 7sii
Go back to
Fluorine Binding Sites List in 7sii
Fluorine binding site 5 out
of 8 in the Human Sting Bound to Both Cgamp and 1-[(2-Chloro-6-Fluorophenyl) Methyl]-3,3-Dimethyl-2-Oxo-N-[(2,4,6-Trifluorophenyl)Methyl]-2,3- Dihydro-1H-Indole-6-Carboxamide (Compound 53)
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Human Sting Bound to Both Cgamp and 1-[(2-Chloro-6-Fluorophenyl) Methyl]-3,3-Dimethyl-2-Oxo-N-[(2,4,6-Trifluorophenyl)Methyl]-2,3- Dihydro-1H-Indole-6-Carboxamide (Compound 53) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F401
b:68.5
occ:1.00
|
F10
|
C:9IM401
|
0.0
|
68.5
|
1.0
|
|
C09
|
C:9IM401
|
1.4
|
68.5
|
1.0
|
|
C11
|
C:9IM401
|
2.4
|
68.5
|
1.0
|
|
C08
|
C:9IM401
|
2.4
|
68.5
|
1.0
|
|
H072
|
C:9IM401
|
2.4
|
68.5
|
1.0
|
|
H171
|
C:9IM401
|
2.4
|
68.5
|
1.0
|
|
HA
|
D:HIS50
|
2.5
|
69.0
|
1.0
|
|
H111
|
C:9IM401
|
2.5
|
68.5
|
1.0
|
|
C07
|
C:9IM401
|
2.9
|
68.5
|
1.0
|
|
HB2
|
D:HIS50
|
3.0
|
69.0
|
1.0
|
|
HD2
|
D:HIS50
|
3.1
|
69.0
|
1.0
|
|
CA
|
D:HIS50
|
3.2
|
69.0
|
1.0
|
|
F25
|
C:9IM401
|
3.2
|
68.5
|
1.0
|
|
H211
|
C:9IM401
|
3.3
|
68.5
|
1.0
|
|
C17
|
C:9IM401
|
3.3
|
68.5
|
1.0
|
|
N
|
D:HIS50
|
3.5
|
69.0
|
1.0
|
|
CB
|
D:HIS50
|
3.5
|
69.0
|
1.0
|
|
C24
|
C:9IM401
|
3.5
|
68.5
|
1.0
|
|
H261
|
C:9IM401
|
3.6
|
68.5
|
1.0
|
|
H071
|
C:9IM401
|
3.6
|
68.5
|
1.0
|
|
C12
|
C:9IM401
|
3.6
|
68.5
|
1.0
|
|
C14
|
C:9IM401
|
3.6
|
68.5
|
1.0
|
|
C26
|
C:9IM401
|
3.7
|
68.5
|
1.0
|
|
N06
|
C:9IM401
|
3.7
|
68.5
|
1.0
|
|
H
|
D:HIS50
|
3.7
|
69.0
|
1.0
|
|
CD2
|
D:HIS50
|
3.8
|
69.0
|
1.0
|
|
C16
|
C:9IM401
|
3.8
|
68.5
|
1.0
|
|
C
|
D:LEU49
|
3.9
|
71.1
|
1.0
|
|
CG
|
D:HIS50
|
4.0
|
69.0
|
1.0
|
|
N21
|
C:9IM401
|
4.0
|
68.5
|
1.0
|
|
OG
|
D:SER53
|
4.1
|
70.1
|
1.0
|
|
O
|
D:LEU49
|
4.1
|
71.1
|
1.0
|
|
C13
|
C:9IM401
|
4.1
|
68.5
|
1.0
|
|
HB3
|
D:LEU49
|
4.2
|
71.1
|
1.0
|
|
HG
|
D:SER53
|
4.2
|
70.1
|
1.0
|
|
HB3
|
D:SER53
|
4.3
|
70.1
|
1.0
|
|
C23
|
C:9IM401
|
4.4
|
68.5
|
1.0
|
|
HB3
|
D:HIS50
|
4.4
|
69.0
|
1.0
|
|
H121
|
C:9IM401
|
4.4
|
68.5
|
1.0
|
|
HB2
|
D:LEU49
|
4.4
|
71.1
|
1.0
|
|
O
|
D:TYR46
|
4.4
|
70.6
|
1.0
|
|
C18
|
C:9IM401
|
4.4
|
68.5
|
1.0
|
|
C
|
D:HIS50
|
4.5
|
69.0
|
1.0
|
|
C27
|
C:9IM401
|
4.6
|
68.5
|
1.0
|
|
CB
|
D:LEU49
|
4.7
|
71.1
|
1.0
|
|
C19
|
C:9IM401
|
4.7
|
68.5
|
1.0
|
|
CB
|
D:SER53
|
4.7
|
70.1
|
1.0
|
|
O
|
D:HIS50
|
4.8
|
69.0
|
1.0
|
|
C22
|
C:9IM401
|
4.9
|
68.5
|
1.0
|
|
CA
|
D:LEU49
|
4.9
|
71.1
|
1.0
|
|
Fluorine binding site 6 out
of 8 in 7sii
Go back to
Fluorine Binding Sites List in 7sii
Fluorine binding site 6 out
of 8 in the Human Sting Bound to Both Cgamp and 1-[(2-Chloro-6-Fluorophenyl) Methyl]-3,3-Dimethyl-2-Oxo-N-[(2,4,6-Trifluorophenyl)Methyl]-2,3- Dihydro-1H-Indole-6-Carboxamide (Compound 53)
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Human Sting Bound to Both Cgamp and 1-[(2-Chloro-6-Fluorophenyl) Methyl]-3,3-Dimethyl-2-Oxo-N-[(2,4,6-Trifluorophenyl)Methyl]-2,3- Dihydro-1H-Indole-6-Carboxamide (Compound 53) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F401
b:68.5
occ:1.00
|
F25
|
C:9IM401
|
0.0
|
68.5
|
1.0
|
|
C24
|
C:9IM401
|
1.4
|
68.5
|
1.0
|
|
C23
|
C:9IM401
|
2.4
|
68.5
|
1.0
|
|
C26
|
C:9IM401
|
2.4
|
68.5
|
1.0
|
|
N21
|
C:9IM401
|
2.5
|
68.5
|
1.0
|
|
H111
|
C:9IM401
|
2.5
|
68.5
|
1.0
|
|
H211
|
C:9IM401
|
2.6
|
68.5
|
1.0
|
|
H261
|
C:9IM401
|
2.6
|
68.5
|
1.0
|
|
C22
|
C:9IM401
|
2.8
|
68.5
|
1.0
|
|
H222
|
C:9IM401
|
2.9
|
68.5
|
1.0
|
|
H171
|
C:9IM401
|
3.0
|
68.5
|
1.0
|
|
C11
|
C:9IM401
|
3.0
|
68.5
|
1.0
|
|
HA2
|
C:GLY114
|
3.0
|
68.0
|
1.0
|
|
HD3
|
C:PRO115
|
3.1
|
70.8
|
1.0
|
|
C19
|
C:9IM401
|
3.2
|
68.5
|
1.0
|
|
F10
|
C:9IM401
|
3.2
|
68.5
|
1.0
|
|
C09
|
C:9IM401
|
3.3
|
68.5
|
1.0
|
|
HA3
|
C:GLY114
|
3.6
|
68.0
|
1.0
|
|
C30
|
C:9IM401
|
3.6
|
68.5
|
1.0
|
|
C27
|
C:9IM401
|
3.6
|
68.5
|
1.0
|
|
C17
|
C:9IM401
|
3.7
|
68.5
|
1.0
|
|
H221
|
C:9IM401
|
3.7
|
68.5
|
1.0
|
|
O20
|
C:9IM401
|
3.7
|
68.5
|
1.0
|
|
CA
|
C:GLY114
|
3.8
|
68.0
|
1.0
|
|
HD2
|
C:PRO115
|
3.8
|
70.8
|
1.0
|
|
CD
|
C:PRO115
|
3.8
|
70.8
|
1.0
|
|
C18
|
C:9IM401
|
3.9
|
68.5
|
1.0
|
|
C12
|
C:9IM401
|
3.9
|
68.5
|
1.0
|
|
HH
|
C:TYR106
|
4.1
|
68.0
|
1.0
|
|
C29
|
C:9IM401
|
4.1
|
68.5
|
1.0
|
|
H121
|
C:9IM401
|
4.1
|
68.5
|
1.0
|
|
HB2
|
D:HIS50
|
4.3
|
69.0
|
1.0
|
|
C08
|
C:9IM401
|
4.4
|
68.5
|
1.0
|
|
OH
|
C:TYR106
|
4.5
|
68.0
|
1.0
|
|
HG2
|
C:MET120
|
4.6
|
71.1
|
1.0
|
|
HB3
|
D:TYR46
|
4.6
|
70.6
|
1.0
|
|
N
|
C:GLY114
|
4.6
|
68.0
|
1.0
|
|
HD2
|
D:HIS50
|
4.7
|
69.0
|
1.0
|
|
F31
|
C:9IM401
|
4.8
|
68.5
|
1.0
|
|
F28
|
C:9IM401
|
4.8
|
68.5
|
1.0
|
|
N
|
C:PRO115
|
4.8
|
70.8
|
1.0
|
|
HG22
|
C:VAL113
|
4.8
|
67.3
|
1.0
|
|
HG3
|
C:MET120
|
4.8
|
71.1
|
1.0
|
|
C
|
C:GLY114
|
4.8
|
68.0
|
1.0
|
|
C16
|
C:9IM401
|
4.9
|
68.5
|
1.0
|
|
C13
|
C:9IM401
|
4.9
|
68.5
|
1.0
|
|
CG
|
C:PRO115
|
4.9
|
70.8
|
1.0
|
|
O
|
C:VAL113
|
5.0
|
67.3
|
1.0
|
|
HG2
|
C:PRO115
|
5.0
|
70.8
|
1.0
|
|
HD1
|
D:TYR46
|
5.0
|
70.6
|
1.0
|
|
Fluorine binding site 7 out
of 8 in 7sii
Go back to
Fluorine Binding Sites List in 7sii
Fluorine binding site 7 out
of 8 in the Human Sting Bound to Both Cgamp and 1-[(2-Chloro-6-Fluorophenyl) Methyl]-3,3-Dimethyl-2-Oxo-N-[(2,4,6-Trifluorophenyl)Methyl]-2,3- Dihydro-1H-Indole-6-Carboxamide (Compound 53)
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Human Sting Bound to Both Cgamp and 1-[(2-Chloro-6-Fluorophenyl) Methyl]-3,3-Dimethyl-2-Oxo-N-[(2,4,6-Trifluorophenyl)Methyl]-2,3- Dihydro-1H-Indole-6-Carboxamide (Compound 53) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F401
b:68.5
occ:1.00
|
F28
|
C:9IM401
|
0.0
|
68.5
|
1.0
|
|
C27
|
C:9IM401
|
1.4
|
68.5
|
1.0
|
|
C26
|
C:9IM401
|
2.4
|
68.5
|
1.0
|
|
C29
|
C:9IM401
|
2.4
|
68.5
|
1.0
|
|
HB3
|
C:LEU123
|
2.4
|
71.5
|
1.0
|
|
H261
|
C:9IM401
|
2.6
|
68.5
|
1.0
|
|
H291
|
C:9IM401
|
2.6
|
68.5
|
1.0
|
|
HD23
|
C:LEU123
|
2.6
|
71.5
|
1.0
|
|
HA
|
D:LEU47
|
2.7
|
70.1
|
1.0
|
|
HB2
|
D:HIS50
|
2.9
|
69.0
|
1.0
|
|
CB
|
C:LEU123
|
3.3
|
71.5
|
1.0
|
|
HB3
|
D:HIS50
|
3.3
|
69.0
|
1.0
|
|
O
|
D:TYR46
|
3.4
|
70.6
|
1.0
|
|
CD2
|
C:LEU123
|
3.4
|
71.5
|
1.0
|
|
HB3
|
D:TYR46
|
3.4
|
70.6
|
1.0
|
|
CA
|
D:LEU47
|
3.5
|
70.1
|
1.0
|
|
CB
|
D:HIS50
|
3.5
|
69.0
|
1.0
|
|
HB2
|
C:LEU123
|
3.5
|
71.5
|
1.0
|
|
C
|
D:TYR46
|
3.6
|
70.6
|
1.0
|
|
HD22
|
C:LEU123
|
3.6
|
71.5
|
1.0
|
|
C24
|
C:9IM401
|
3.6
|
68.5
|
1.0
|
|
C30
|
C:9IM401
|
3.6
|
68.5
|
1.0
|
|
N
|
D:LEU47
|
3.7
|
70.1
|
1.0
|
|
CG
|
C:LEU123
|
3.8
|
71.5
|
1.0
|
|
HG
|
C:LEU123
|
3.9
|
71.5
|
1.0
|
|
CG
|
D:HIS50
|
4.0
|
69.0
|
1.0
|
|
HB2
|
D:LEU47
|
4.0
|
70.1
|
1.0
|
|
C23
|
C:9IM401
|
4.1
|
68.5
|
1.0
|
|
HD21
|
C:LEU123
|
4.2
|
71.5
|
1.0
|
|
CB
|
D:TYR46
|
4.2
|
70.6
|
1.0
|
|
H
|
D:LEU47
|
4.2
|
70.1
|
1.0
|
|
HB2
|
D:TYR46
|
4.3
|
70.6
|
1.0
|
|
ND1
|
D:HIS50
|
4.3
|
69.0
|
1.0
|
|
CB
|
D:LEU47
|
4.3
|
70.1
|
1.0
|
|
C
|
C:LEU123
|
4.4
|
71.5
|
1.0
|
|
CA
|
C:LEU123
|
4.4
|
71.5
|
1.0
|
|
H
|
D:HIS50
|
4.4
|
69.0
|
1.0
|
|
O
|
C:LEU123
|
4.5
|
71.5
|
1.0
|
|
CA
|
D:TYR46
|
4.5
|
70.6
|
1.0
|
|
H111
|
C:9IM401
|
4.5
|
68.5
|
1.0
|
|
C
|
D:LEU47
|
4.6
|
70.1
|
1.0
|
|
HG
|
D:LEU47
|
4.7
|
70.1
|
1.0
|
|
O
|
D:LEU47
|
4.7
|
70.1
|
1.0
|
|
F25
|
C:9IM401
|
4.8
|
68.5
|
1.0
|
|
F31
|
C:9IM401
|
4.8
|
68.5
|
1.0
|
|
N
|
C:LEU124
|
4.8
|
69.6
|
1.0
|
|
HA
|
C:LEU123
|
4.8
|
71.5
|
1.0
|
|
HA
|
C:LEU124
|
4.8
|
69.6
|
1.0
|
|
CD2
|
D:HIS50
|
4.8
|
69.0
|
1.0
|
|
HA
|
D:TYR46
|
4.9
|
70.6
|
1.0
|
|
HB3
|
C:SER127
|
4.9
|
71.3
|
1.0
|
|
CA
|
D:HIS50
|
4.9
|
69.0
|
1.0
|
|
HG2
|
C:PRO115
|
4.9
|
70.8
|
1.0
|
|
Fluorine binding site 8 out
of 8 in 7sii
Go back to
Fluorine Binding Sites List in 7sii
Fluorine binding site 8 out
of 8 in the Human Sting Bound to Both Cgamp and 1-[(2-Chloro-6-Fluorophenyl) Methyl]-3,3-Dimethyl-2-Oxo-N-[(2,4,6-Trifluorophenyl)Methyl]-2,3- Dihydro-1H-Indole-6-Carboxamide (Compound 53)
 Mono view
 Stereo pair view
|
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Human Sting Bound to Both Cgamp and 1-[(2-Chloro-6-Fluorophenyl) Methyl]-3,3-Dimethyl-2-Oxo-N-[(2,4,6-Trifluorophenyl)Methyl]-2,3- Dihydro-1H-Indole-6-Carboxamide (Compound 53) within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F401
b:68.5
occ:1.00
|
F31
|
C:9IM401
|
0.0
|
68.5
|
1.0
|
|
C30
|
C:9IM401
|
1.4
|
68.5
|
1.0
|
|
C23
|
C:9IM401
|
2.4
|
68.5
|
1.0
|
|
C29
|
C:9IM401
|
2.4
|
68.5
|
1.0
|
|
HB2
|
C:LEU124
|
2.5
|
69.6
|
1.0
|
|
H221
|
C:9IM401
|
2.5
|
68.5
|
1.0
|
|
HD13
|
C:LEU124
|
2.5
|
69.6
|
1.0
|
|
H291
|
C:9IM401
|
2.6
|
68.5
|
1.0
|
|
HG2
|
C:MET120
|
2.6
|
71.1
|
1.0
|
|
C22
|
C:9IM401
|
2.9
|
68.5
|
1.0
|
|
HD22
|
C:LEU124
|
3.0
|
69.6
|
1.0
|
|
SD
|
C:MET120
|
3.2
|
71.1
|
1.0
|
|
HB2
|
C:SER53
|
3.2
|
66.3
|
1.0
|
|
CG
|
C:MET120
|
3.3
|
71.1
|
1.0
|
|
CB
|
C:LEU124
|
3.3
|
69.6
|
1.0
|
|
H222
|
C:9IM401
|
3.3
|
68.5
|
1.0
|
|
CD1
|
C:LEU124
|
3.4
|
69.6
|
1.0
|
|
O
|
C:MET120
|
3.6
|
71.1
|
1.0
|
|
HG3
|
C:MET120
|
3.6
|
71.1
|
1.0
|
|
C24
|
C:9IM401
|
3.6
|
68.5
|
1.0
|
|
C27
|
C:9IM401
|
3.6
|
68.5
|
1.0
|
|
CG
|
C:LEU124
|
3.7
|
69.6
|
1.0
|
|
CD2
|
C:LEU124
|
3.8
|
69.6
|
1.0
|
|
HA
|
C:LEU124
|
3.9
|
69.6
|
1.0
|
|
HD11
|
C:LEU124
|
3.9
|
69.6
|
1.0
|
|
HB3
|
C:LEU124
|
4.0
|
69.6
|
1.0
|
|
H
|
C:LEU124
|
4.0
|
69.6
|
1.0
|
|
HD12
|
C:LEU124
|
4.0
|
69.6
|
1.0
|
|
CB
|
C:SER53
|
4.1
|
66.3
|
1.0
|
|
CA
|
C:LEU124
|
4.1
|
69.6
|
1.0
|
|
N21
|
C:9IM401
|
4.1
|
68.5
|
1.0
|
|
HB3
|
C:SER53
|
4.1
|
66.3
|
1.0
|
|
C26
|
C:9IM401
|
4.1
|
68.5
|
1.0
|
|
H211
|
C:9IM401
|
4.2
|
68.5
|
1.0
|
|
N
|
C:LEU124
|
4.2
|
69.6
|
1.0
|
|
HD23
|
C:LEU124
|
4.3
|
69.6
|
1.0
|
|
C
|
C:MET120
|
4.4
|
71.1
|
1.0
|
|
HD21
|
C:LEU124
|
4.4
|
69.6
|
1.0
|
|
HA
|
C:MET120
|
4.5
|
71.1
|
1.0
|
|
NE2
|
D:HIS50
|
4.5
|
69.0
|
1.0
|
|
HA
|
C:SER53
|
4.5
|
66.3
|
1.0
|
|
CB
|
C:MET120
|
4.6
|
71.1
|
1.0
|
|
CD2
|
D:HIS50
|
4.6
|
69.0
|
1.0
|
|
HG
|
C:LEU124
|
4.6
|
69.6
|
1.0
|
|
CA
|
C:MET120
|
4.7
|
71.1
|
1.0
|
|
F25
|
C:9IM401
|
4.8
|
68.5
|
1.0
|
|
HD2
|
D:HIS50
|
4.8
|
69.0
|
1.0
|
|
F28
|
C:9IM401
|
4.8
|
68.5
|
1.0
|
|
CE
|
C:MET120
|
4.8
|
71.1
|
1.0
|
|
CA
|
C:SER53
|
4.9
|
66.3
|
1.0
|
|
CE1
|
D:HIS50
|
4.9
|
69.0
|
1.0
|
|
HB2
|
C:LEU123
|
4.9
|
71.5
|
1.0
|
|
HE2
|
C:MET120
|
5.0
|
71.1
|
1.0
|
|
Reference:
D.Lu,
G.Shang,
J.Li,
Y.Lu,
X.C.Bai,
X.Zhang.
Activation of Sting By Targeting A Pocket in the Transmembrane Domain. Nature V. 604 557 2022.
ISSN: ESSN 1476-4687
PubMed: 35388221
DOI: 10.1038/S41586-022-04559-7
Page generated: Fri Aug 2 13:01:34 2024
|
