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:

Zinc (Zn) 2 atoms

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

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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

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