Chlorine in PDB 8akg: Human SIRT6 in Complex with Adp-Ribose and Fragment 4-Amino-6- Chlorobenzene-1,3-Disulfonamide

Enzymatic activity of Human SIRT6 in Complex with Adp-Ribose and Fragment 4-Amino-6- Chlorobenzene-1,3-Disulfonamide

All present enzymatic activity of Human SIRT6 in Complex with Adp-Ribose and Fragment 4-Amino-6- Chlorobenzene-1,3-Disulfonamide:
2.3.1.286;

Protein crystallography data

The structure of Human SIRT6 in Complex with Adp-Ribose and Fragment 4-Amino-6- Chlorobenzene-1,3-Disulfonamide, PDB code: 8akg was solved by W.You, C.Steegborn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.57 / 1.82
Space group P 63
Cell size a, b, c (Å), α, β, γ (°) 91.132, 91.132, 143.282, 90, 90, 120
R / Rfree (%) 17.3 / 19.3

Other elements in 8akg:

The structure of Human SIRT6 in Complex with Adp-Ribose and Fragment 4-Amino-6- Chlorobenzene-1,3-Disulfonamide also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human SIRT6 in Complex with Adp-Ribose and Fragment 4-Amino-6- Chlorobenzene-1,3-Disulfonamide (pdb code 8akg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Human SIRT6 in Complex with Adp-Ribose and Fragment 4-Amino-6- Chlorobenzene-1,3-Disulfonamide, PDB code: 8akg:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 8akg

Go back to Chlorine Binding Sites List in 8akg
Chlorine binding site 1 out of 4 in the Human SIRT6 in Complex with Adp-Ribose and Fragment 4-Amino-6- Chlorobenzene-1,3-Disulfonamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human SIRT6 in Complex with Adp-Ribose and Fragment 4-Amino-6- Chlorobenzene-1,3-Disulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl413

b:43.9
occ:1.00
 CL1 A:I7B413 0.0 43.9 1.0
C4 A:I7B413 1.7 35.8 1.0
C5 A:I7B413 2.6 31.2 1.0
C3 A:I7B413 2.8 35.0 1.0
O3 A:I7B413 3.1 38.6 1.0
S2 A:I7B413 3.3 38.6 1.0
CG2 A:VAL70 3.6 27.8 1.0
N2 A:I7B413 3.6 34.0 1.0
CZ A:PHE82 3.8 31.6 1.0
C6 A:I7B413 3.9 32.3 1.0
C2 A:I7B413 4.0 33.7 1.0
CE1 A:PHE64 4.3 26.3 1.0
CE1 A:PHE82 4.4 33.2 1.0
CG1 A:VAL70 4.5 31.3 1.0
C1 A:I7B413 4.5 33.4 1.0
CZ A:PHE64 4.5 22.6 1.0
CB A:VAL70 4.6 30.3 1.0
O4 A:I7B413 4.7 36.8 1.0
CE2 A:PHE82 4.8 37.6 1.0
CZ A:PHE86 4.8 31.1 1.0

Chlorine binding site 2 out of 4 in 8akg

Go back to Chlorine Binding Sites List in 8akg
Chlorine binding site 2 out of 4 in the Human SIRT6 in Complex with Adp-Ribose and Fragment 4-Amino-6- Chlorobenzene-1,3-Disulfonamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human SIRT6 in Complex with Adp-Ribose and Fragment 4-Amino-6- Chlorobenzene-1,3-Disulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl414

b:58.4
occ:1.00
 O2 B:EDO401 3.0 53.0 1.0
N A:PHE86 3.2 28.3 1.0
O1 A:EDO404 3.3 32.0 1.0
CD2 A:PHE86 3.4 31.7 1.0
CB A:THR85 3.6 29.4 1.0
C1 A:EDO404 3.7 29.1 1.0
CA A:THR85 3.8 28.4 1.0
CB A:PHE86 3.9 27.1 1.0
OE1 A:GLU87 3.9 42.8 1.0
C A:THR85 4.0 26.4 1.0
CG A:PHE86 4.0 31.6 1.0
CA A:PHE86 4.1 28.9 1.0
CG2 A:THR85 4.2 34.3 1.0
C2 B:EDO401 4.2 47.0 1.0
CE2 A:PHE86 4.3 33.2 1.0
C1 B:EDO401 4.4 47.8 1.0
O1 B:EDO401 4.8 44.0 1.0
OG1 A:THR85 4.8 27.0 1.0
N A:GLU87 4.8 30.6 1.0

Chlorine binding site 3 out of 4 in 8akg

Go back to Chlorine Binding Sites List in 8akg
Chlorine binding site 3 out of 4 in the Human SIRT6 in Complex with Adp-Ribose and Fragment 4-Amino-6- Chlorobenzene-1,3-Disulfonamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human SIRT6 in Complex with Adp-Ribose and Fragment 4-Amino-6- Chlorobenzene-1,3-Disulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl410

b:55.3
occ:1.00
 CL1 B:I7B410 0.0 55.3 1.0
C4 B:I7B410 1.7 44.2 1.0
N2 B:I7B410 2.6 52.7 1.0
C5 B:I7B410 2.7 39.8 1.0
C3 B:I7B410 2.7 47.1 1.0
S2 B:I7B410 3.3 48.0 1.0
CZ B:PHE82 3.7 36.7 1.0
CG2 B:VAL70 3.8 36.6 1.0
O3 B:I7B410 3.9 54.3 1.0
C6 B:I7B410 4.0 43.0 1.0
C2 B:I7B410 4.0 45.1 1.0
O4 B:I7B410 4.3 53.6 1.0
CE1 B:PHE64 4.4 37.0 1.0
CE1 B:PHE82 4.4 39.0 1.0
CG1 B:VAL70 4.5 38.4 1.0
C1 B:I7B410 4.5 41.8 1.0
CZ B:PHE64 4.5 38.5 1.0
CB B:VAL70 4.7 39.1 1.0
CE2 B:PHE82 4.7 38.5 1.0
CZ B:PHE86 4.8 38.3 1.0

Chlorine binding site 4 out of 4 in 8akg

Go back to Chlorine Binding Sites List in 8akg
Chlorine binding site 4 out of 4 in the Human SIRT6 in Complex with Adp-Ribose and Fragment 4-Amino-6- Chlorobenzene-1,3-Disulfonamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human SIRT6 in Complex with Adp-Ribose and Fragment 4-Amino-6- Chlorobenzene-1,3-Disulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl411

b:62.7
occ:1.00
 N B:PHE86 2.9 30.7 1.0
O2 A:PEG405 3.4 56.2 1.0
CD2 B:PHE86 3.4 38.7 1.0
C2 A:PEG405 3.4 57.9 1.0
CB B:THR85 3.4 29.9 1.0
OE1 B:GLU87 3.5 48.3 1.0
CB B:PHE86 3.6 31.6 1.0
CA B:THR85 3.6 29.5 1.0
C B:THR85 3.7 27.7 1.0
CA B:PHE86 3.8 31.1 1.0
CG B:PHE86 3.9 34.1 1.0
CG2 B:THR85 4.2 35.9 1.0
CE2 B:PHE86 4.4 39.7 1.0
OG1 B:THR85 4.5 26.0 1.0
N B:GLU87 4.5 29.1 1.0
C3 A:PEG405 4.5 54.6 1.0
C4 A:PEG405 4.6 54.2 1.0
CG1 B:VAL153 4.7 44.0 1.0
C B:PHE86 4.7 30.1 1.0
O A:HOH597 4.8 56.5 1.0
CD B:GLU87 4.8 41.2 1.0
C1 A:PEG405 4.8 57.1 1.0
O B:THR85 5.0 26.6 1.0

Reference:

W.You, C.Steegborn. Development of Novel Sirtuin 6 Inhibitors and Activators Based on A Protein Crystallography-Based Fragment Screen To Be Published.
Page generated: Tue Jul 30 06:39:19 2024

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