Fluorine in PDB 8i2b: Human SIRT6 in Complex with Inhibitor 7702
Enzymatic activity of Human SIRT6 in Complex with Inhibitor 7702
All present enzymatic activity of Human SIRT6 in Complex with Inhibitor 7702:
2.3.1.286;
Protein crystallography data
The structure of Human SIRT6 in Complex with Inhibitor 7702, PDB code: 8i2b
was solved by
Y.Wang,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
40.97 /
2.20
|
Space group
|
P 63
|
Cell size a, b, c (Å), α, β, γ (°)
|
91.318,
91.318,
143.674,
90,
90,
120
|
R / Rfree (%)
|
19.2 /
23.8
|
Other elements in 8i2b:
The structure of Human SIRT6 in Complex with Inhibitor 7702 also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Human SIRT6 in Complex with Inhibitor 7702
(pdb code 8i2b). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the
Human SIRT6 in Complex with Inhibitor 7702, PDB code: 8i2b:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 8i2b
Go back to
Fluorine Binding Sites List in 8i2b
Fluorine binding site 1 out
of 6 in the Human SIRT6 in Complex with Inhibitor 7702
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Human SIRT6 in Complex with Inhibitor 7702 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F402
b:162.6
occ:1.00
|
F1
|
A:O5L402
|
0.0
|
162.6
|
1.0
|
C22
|
A:O5L402
|
1.3
|
158.8
|
1.0
|
F3
|
A:O5L402
|
2.1
|
166.8
|
1.0
|
F2
|
A:O5L402
|
2.1
|
170.5
|
1.0
|
C6
|
A:O5L402
|
2.4
|
145.4
|
1.0
|
C17
|
A:O5L402
|
3.1
|
117.7
|
1.0
|
C7
|
A:O5L402
|
3.2
|
139.1
|
1.0
|
C5
|
A:O5L402
|
3.3
|
131.3
|
1.0
|
C16
|
A:O5L402
|
3.3
|
129.1
|
1.0
|
S1
|
A:O5L402
|
3.5
|
141.3
|
1.0
|
C18
|
A:O5L402
|
3.8
|
115.6
|
1.0
|
C21
|
A:O5L402
|
4.2
|
121.4
|
1.0
|
SD
|
A:MET157
|
4.4
|
85.9
|
1.0
|
C8
|
A:O5L402
|
4.4
|
128.8
|
1.0
|
C4
|
A:O5L402
|
4.5
|
116.3
|
1.0
|
C19
|
A:O5L402
|
4.6
|
111.8
|
1.0
|
CE
|
A:MET157
|
4.7
|
82.3
|
1.0
|
C20
|
A:O5L402
|
4.8
|
119.4
|
1.0
|
C9
|
A:O5L402
|
5.0
|
120.7
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 8i2b
Go back to
Fluorine Binding Sites List in 8i2b
Fluorine binding site 2 out
of 6 in the Human SIRT6 in Complex with Inhibitor 7702
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Human SIRT6 in Complex with Inhibitor 7702 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F402
b:170.5
occ:1.00
|
F2
|
A:O5L402
|
0.0
|
170.5
|
1.0
|
C22
|
A:O5L402
|
1.3
|
158.8
|
1.0
|
F3
|
A:O5L402
|
2.1
|
166.8
|
1.0
|
F1
|
A:O5L402
|
2.1
|
162.6
|
1.0
|
C6
|
A:O5L402
|
2.4
|
145.4
|
1.0
|
S1
|
A:O5L402
|
2.8
|
141.3
|
1.0
|
C7
|
A:O5L402
|
2.9
|
139.1
|
1.0
|
CH2
|
A:TRP71
|
3.6
|
54.3
|
1.0
|
C5
|
A:O5L402
|
3.6
|
131.3
|
1.0
|
C16
|
A:O5L402
|
3.6
|
129.1
|
1.0
|
C17
|
A:O5L402
|
3.6
|
117.7
|
1.0
|
CZ3
|
A:TRP71
|
3.8
|
56.7
|
1.0
|
C8
|
A:O5L402
|
4.2
|
128.8
|
1.0
|
NE1
|
A:TRP188
|
4.5
|
72.4
|
1.0
|
NZ
|
A:LYS15
|
4.6
|
71.6
|
1.0
|
C4
|
A:O5L402
|
4.7
|
116.3
|
1.0
|
CZ2
|
A:TRP71
|
4.7
|
48.4
|
1.0
|
C18
|
A:O5L402
|
4.8
|
115.6
|
1.0
|
C21
|
A:O5L402
|
4.8
|
121.4
|
1.0
|
CE
|
A:LYS15
|
4.9
|
62.9
|
1.0
|
C9
|
A:O5L402
|
5.0
|
120.7
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 8i2b
Go back to
Fluorine Binding Sites List in 8i2b
Fluorine binding site 3 out
of 6 in the Human SIRT6 in Complex with Inhibitor 7702
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Human SIRT6 in Complex with Inhibitor 7702 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F402
b:166.8
occ:1.00
|
F3
|
A:O5L402
|
0.0
|
166.8
|
1.0
|
C22
|
A:O5L402
|
1.3
|
158.8
|
1.0
|
F2
|
A:O5L402
|
2.1
|
170.5
|
1.0
|
F1
|
A:O5L402
|
2.1
|
162.6
|
1.0
|
C6
|
A:O5L402
|
2.4
|
145.4
|
1.0
|
C5
|
A:O5L402
|
2.7
|
131.3
|
1.0
|
O4
|
A:PG4401
|
3.1
|
92.5
|
1.0
|
C7
|
A:PG4401
|
3.6
|
88.1
|
1.0
|
C7
|
A:O5L402
|
3.6
|
139.1
|
1.0
|
CH2
|
A:TRP71
|
3.8
|
54.3
|
1.0
|
C8
|
A:PG4401
|
4.1
|
84.8
|
1.0
|
C4
|
A:O5L402
|
4.1
|
116.3
|
1.0
|
CE
|
A:MET157
|
4.1
|
82.3
|
1.0
|
C6
|
A:PG4401
|
4.2
|
85.1
|
1.0
|
NE1
|
A:TRP188
|
4.2
|
72.4
|
1.0
|
S1
|
A:O5L402
|
4.4
|
141.3
|
1.0
|
SD
|
A:MET157
|
4.6
|
85.9
|
1.0
|
CZ2
|
A:TRP71
|
4.7
|
48.4
|
1.0
|
CZ3
|
A:TRP71
|
4.7
|
56.7
|
1.0
|
C8
|
A:O5L402
|
4.8
|
128.8
|
1.0
|
CD1
|
A:TRP188
|
4.8
|
68.7
|
1.0
|
O5
|
A:PG4401
|
4.8
|
79.0
|
1.0
|
C9
|
A:O5L402
|
4.9
|
120.7
|
1.0
|
C16
|
A:O5L402
|
5.0
|
129.1
|
1.0
|
C17
|
A:O5L402
|
5.0
|
117.7
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 8i2b
Go back to
Fluorine Binding Sites List in 8i2b
Fluorine binding site 4 out
of 6 in the Human SIRT6 in Complex with Inhibitor 7702
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Human SIRT6 in Complex with Inhibitor 7702 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F603
b:124.6
occ:1.00
|
F1
|
B:O5L603
|
0.0
|
124.6
|
1.0
|
C22
|
B:O5L603
|
1.3
|
137.7
|
1.0
|
F3
|
B:O5L603
|
2.1
|
142.4
|
1.0
|
F2
|
B:O5L603
|
2.1
|
126.7
|
1.0
|
C6
|
B:O5L603
|
2.4
|
141.9
|
1.0
|
C5
|
B:O5L603
|
2.7
|
131.8
|
1.0
|
CZ3
|
B:TRP71
|
3.7
|
69.4
|
1.0
|
C7
|
B:O5L603
|
3.7
|
148.3
|
1.0
|
OE1
|
B:GLU74
|
4.0
|
82.2
|
1.0
|
CH2
|
B:TRP71
|
4.1
|
65.0
|
1.0
|
C4
|
B:O5L603
|
4.1
|
127.5
|
1.0
|
S1
|
B:O5L603
|
4.4
|
151.9
|
1.0
|
NZ
|
B:LYS15
|
4.5
|
85.3
|
1.0
|
C8
|
B:O5L603
|
4.8
|
139.2
|
1.0
|
CE3
|
B:TRP71
|
4.8
|
65.0
|
1.0
|
CD
|
B:GLU74
|
4.9
|
78.9
|
1.0
|
OE2
|
B:GLU74
|
4.9
|
86.4
|
1.0
|
C9
|
B:O5L603
|
4.9
|
131.1
|
1.0
|
C3
|
B:O5L603
|
5.0
|
113.1
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 8i2b
Go back to
Fluorine Binding Sites List in 8i2b
Fluorine binding site 5 out
of 6 in the Human SIRT6 in Complex with Inhibitor 7702
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Human SIRT6 in Complex with Inhibitor 7702 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F603
b:126.7
occ:1.00
|
F2
|
B:O5L603
|
0.0
|
126.7
|
1.0
|
C22
|
B:O5L603
|
1.3
|
137.7
|
1.0
|
F1
|
B:O5L603
|
2.1
|
124.6
|
1.0
|
F3
|
B:O5L603
|
2.1
|
142.4
|
1.0
|
C6
|
B:O5L603
|
2.4
|
141.9
|
1.0
|
C7
|
B:O5L603
|
3.0
|
148.3
|
1.0
|
S1
|
B:O5L603
|
3.1
|
151.9
|
1.0
|
C5
|
B:O5L603
|
3.4
|
131.8
|
1.0
|
C16
|
B:O5L603
|
3.9
|
135.8
|
1.0
|
C21
|
B:O5L603
|
4.3
|
128.0
|
1.0
|
C8
|
B:O5L603
|
4.3
|
139.2
|
1.0
|
OE1
|
B:GLU74
|
4.4
|
82.2
|
1.0
|
C4
|
B:O5L603
|
4.6
|
127.5
|
1.0
|
C17
|
B:O5L603
|
4.9
|
125.0
|
1.0
|
C9
|
B:O5L603
|
5.0
|
131.1
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 8i2b
Go back to
Fluorine Binding Sites List in 8i2b
Fluorine binding site 6 out
of 6 in the Human SIRT6 in Complex with Inhibitor 7702
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Human SIRT6 in Complex with Inhibitor 7702 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F603
b:142.4
occ:1.00
|
F3
|
B:O5L603
|
0.0
|
142.4
|
1.0
|
C22
|
B:O5L603
|
1.3
|
137.7
|
1.0
|
F1
|
B:O5L603
|
2.1
|
124.6
|
1.0
|
F2
|
B:O5L603
|
2.1
|
126.7
|
1.0
|
OE1
|
B:GLU74
|
2.3
|
82.2
|
1.0
|
C6
|
B:O5L603
|
2.4
|
141.9
|
1.0
|
C7
|
B:O5L603
|
3.0
|
148.3
|
1.0
|
S1
|
B:O5L603
|
3.0
|
151.9
|
1.0
|
CD
|
B:GLU74
|
3.2
|
78.9
|
1.0
|
OE2
|
B:GLU74
|
3.4
|
86.4
|
1.0
|
C5
|
B:O5L603
|
3.4
|
131.8
|
1.0
|
C8
|
B:O5L603
|
4.3
|
139.2
|
1.0
|
CZ3
|
B:TRP71
|
4.5
|
69.4
|
1.0
|
CG
|
B:GLU74
|
4.6
|
76.0
|
1.0
|
C16
|
B:O5L603
|
4.6
|
135.8
|
1.0
|
C4
|
B:O5L603
|
4.6
|
127.5
|
1.0
|
NZ
|
B:LYS15
|
5.0
|
85.3
|
1.0
|
C9
|
B:O5L603
|
5.0
|
131.1
|
1.0
|
|
Reference:
Y.Wang,
Y.Wang.
N/A N/A.
Page generated: Fri Aug 2 20:32:33 2024
|