Chlorine in PDB 8akc: Human SIRT6 in Complex with Adp-Ribose and Fragment 3-(Acetylamino) Thiophene-2-Carboxylic Acid

Enzymatic activity of Human SIRT6 in Complex with Adp-Ribose and Fragment 3-(Acetylamino) Thiophene-2-Carboxylic Acid

All present enzymatic activity of Human SIRT6 in Complex with Adp-Ribose and Fragment 3-(Acetylamino) Thiophene-2-Carboxylic Acid:
2.3.1.286;

Protein crystallography data

The structure of Human SIRT6 in Complex with Adp-Ribose and Fragment 3-(Acetylamino) Thiophene-2-Carboxylic Acid, PDB code: 8akc 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) 45.54 / 1.83
Space group P 63
Cell size a, b, c (Å), α, β, γ (°) 91.071, 91.071, 143.588, 90, 90, 120
R / Rfree (%) 18.8 / 20.6

Other elements in 8akc:

The structure of Human SIRT6 in Complex with Adp-Ribose and Fragment 3-(Acetylamino) Thiophene-2-Carboxylic Acid 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 3-(Acetylamino) Thiophene-2-Carboxylic Acid (pdb code 8akc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Human SIRT6 in Complex with Adp-Ribose and Fragment 3-(Acetylamino) Thiophene-2-Carboxylic Acid, PDB code: 8akc:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 8akc

Go back to Chlorine Binding Sites List in 8akc
Chlorine binding site 1 out of 3 in the Human SIRT6 in Complex with Adp-Ribose and Fragment 3-(Acetylamino) Thiophene-2-Carboxylic Acid


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 3-(Acetylamino) Thiophene-2-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl409

b:70.4
occ:1.00
 CE A:MET157 3.4 53.4 1.0
CB A:MET157 3.9 42.1 1.0
CG A:ASP187 4.0 36.2 1.0
O A:LEU186 4.0 33.1 1.0
CA A:ASP187 4.2 36.8 1.0
OD2 A:ASP187 4.2 46.4 1.0
OD1 A:ASP187 4.2 42.0 1.0
CG2 A:ILE185 4.3 38.1 1.0
CB A:ASP187 4.4 36.5 1.0
N A:GLY158 4.4 45.5 1.0
C4 A:PEG403 4.5 45.5 1.0
C A:MET157 4.6 46.4 1.0
N A:ASP187 4.6 38.7 1.0
C A:LEU186 4.6 35.5 1.0
SD A:MET157 4.7 51.3 1.0
CA A:GLY158 4.8 47.6 1.0
CG A:MET157 4.8 44.0 1.0
CA A:MET157 4.9 40.1 1.0
O A:ILE185 4.9 34.1 1.0
C3 A:PEG403 4.9 41.3 1.0
O2 A:PEG403 5.0 41.5 1.0

Chlorine binding site 2 out of 3 in 8akc

Go back to Chlorine Binding Sites List in 8akc
Chlorine binding site 2 out of 3 in the Human SIRT6 in Complex with Adp-Ribose and Fragment 3-(Acetylamino) Thiophene-2-Carboxylic Acid


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 3-(Acetylamino) Thiophene-2-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl410

b:62.9
occ:1.00
 C6 A:GV9408 3.6 50.2 1.0
C2 A:GV9408 3.7 48.1 1.0
O8 A:GV9408 3.8 45.9 1.0
O7 A:GV9408 3.9 46.4 1.0
CH2 A:TRP71 4.1 41.9 1.0
C3 A:GV9408 4.2 48.0 1.0
S1 A:GV9408 4.3 52.5 1.0
CZ3 A:TRP71 4.4 48.8 1.0
CG1 A:VAL70 4.4 32.3 1.0
N9 A:GV9408 4.6 42.9 1.0
CE1 A:PHE64 4.8 32.1 1.0
C4 A:GV9408 4.9 46.0 1.0

Chlorine binding site 3 out of 3 in 8akc

Go back to Chlorine Binding Sites List in 8akc
Chlorine binding site 3 out of 3 in the Human SIRT6 in Complex with Adp-Ribose and Fragment 3-(Acetylamino) Thiophene-2-Carboxylic Acid


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 3-(Acetylamino) Thiophene-2-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl409

b:67.7
occ:1.00
 C2 B:GV9408 3.4 62.4 1.0
C6 B:GV9408 3.6 65.4 1.0
O7 B:GV9408 3.7 58.4 1.0
C3 B:GV9408 3.8 67.6 1.0
S1 B:GV9408 4.0 61.5 1.0
O8 B:GV9408 4.2 65.0 1.0
CH2 B:TRP71 4.2 51.5 1.0
C4 B:GV9408 4.2 60.3 1.0
C5 B:GV9408 4.3 59.0 1.0
N9 B:GV9408 4.4 59.0 1.0
CE1 B:PHE64 4.4 42.0 1.0
CG1 B:VAL70 4.6 46.3 1.0
CZ3 B:TRP71 4.6 53.2 1.0
O4 B:PEG404 4.9 70.3 1.0
CE B:MET157 4.9 72.1 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 06:38:15 2024

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