Chlorine in PDB 8aka: Human SIRT6 in Complex with Adp-Ribose and Fragment Cis-Resveratrol

Enzymatic activity of Human SIRT6 in Complex with Adp-Ribose and Fragment Cis-Resveratrol

All present enzymatic activity of Human SIRT6 in Complex with Adp-Ribose and Fragment Cis-Resveratrol:
2.3.1.286;

Protein crystallography data

The structure of Human SIRT6 in Complex with Adp-Ribose and Fragment Cis-Resveratrol, PDB code: 8aka 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) 43.38 / 1.77
Space group P 63
Cell size a, b, c (Å), α, β, γ (°) 91.034, 91.034, 143.196, 90, 90, 120
R / Rfree (%) 17.9 / 20.7

Other elements in 8aka:

The structure of Human SIRT6 in Complex with Adp-Ribose and Fragment Cis-Resveratrol 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 Cis-Resveratrol (pdb code 8aka). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Human SIRT6 in Complex with Adp-Ribose and Fragment Cis-Resveratrol, PDB code: 8aka:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 8aka

Go back to Chlorine Binding Sites List in 8aka
Chlorine binding site 1 out of 7 in the Human SIRT6 in Complex with Adp-Ribose and Fragment Cis-Resveratrol


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 Cis-Resveratrol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl412

b:54.9
occ:1.00
 CG A:PRO80 3.9 38.7 1.0
CE1 A:PHE82 4.1 34.9 1.0
CG1 A:VAL70 4.4 27.4 1.0
CG2 A:VAL70 4.6 23.3 1.0
CZ A:PHE82 4.6 33.7 1.0
C6 A:STL403 4.7 28.7 1.0
CD A:PRO80 4.9 37.4 1.0
CB A:PRO80 5.0 39.3 1.0

Chlorine binding site 2 out of 7 in 8aka

Go back to Chlorine Binding Sites List in 8aka
Chlorine binding site 2 out of 7 in the Human SIRT6 in Complex with Adp-Ribose and Fragment Cis-Resveratrol


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 Cis-Resveratrol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl413

b:73.3
occ:1.00
 CB A:MET157 3.3 45.4 1.0
SD A:MET157 4.0 61.6 1.0
OD1 A:ASP187 4.1 52.4 1.0
CG A:ASP187 4.1 50.5 1.0
CG A:MET157 4.2 51.1 1.0
OD2 A:ASP187 4.3 52.7 1.0
C A:MET157 4.4 41.3 1.0
CA A:MET157 4.5 40.8 1.0
CG2 A:ILE185 4.5 36.5 1.0
N A:GLY158 4.5 40.4 1.0
O A:LEU186 4.6 36.6 1.0
CA A:ASP187 4.7 45.1 1.0
CB A:ASP187 4.7 44.8 1.0
O A:MET157 5.0 39.3 1.0
C13 A:STL403 5.0 49.8 1.0
CA A:GLY158 5.0 38.8 1.0

Chlorine binding site 3 out of 7 in 8aka

Go back to Chlorine Binding Sites List in 8aka
Chlorine binding site 3 out of 7 in the Human SIRT6 in Complex with Adp-Ribose and Fragment Cis-Resveratrol


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 Cis-Resveratrol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl414

b:60.3
occ:1.00
 O A:HOH547 2.5 37.9 1.0
NE A:ARG103 3.5 52.6 1.0
CG A:ARG103 3.5 37.0 1.0
CD1 A:LEU286 3.6 30.1 1.0
CD1 A:LEU289 3.7 36.0 1.0
CG A:LEU289 3.7 33.0 1.0
CB A:LEU286 3.9 33.1 1.0
CD A:ARG103 3.9 44.6 1.0
CB A:ARG103 4.0 31.8 1.0
CD2 A:LEU289 4.2 32.4 1.0
O A:PRO287 4.3 27.6 1.0
CG A:LEU286 4.4 31.6 1.0
CZ A:ARG103 4.5 56.3 1.0
NH1 A:ARG103 4.6 66.3 1.0
CA A:ARG103 4.7 31.4 1.0
O A:ARG103 5.0 34.0 1.0

Chlorine binding site 4 out of 7 in 8aka

Go back to Chlorine Binding Sites List in 8aka
Chlorine binding site 4 out of 7 in the Human SIRT6 in Complex with Adp-Ribose and Fragment Cis-Resveratrol


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 Cis-Resveratrol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl415

b:54.3
occ:1.00
 O A:PRO293 3.4 27.8 1.0
CB A:PRO292 3.7 38.2 1.0
O A:LEU269 3.9 31.4 1.0
O A:HIS268 4.2 37.1 1.0
CZ2 A:TRP42 4.2 34.9 1.0
C A:LEU269 4.3 29.6 1.0
CG A:PRO295 4.5 40.8 1.0
CD A:PRO295 4.6 39.6 1.0
C A:PRO293 4.6 34.0 1.0
CG A:PRO292 4.7 38.0 1.0
N A:GLY270 4.7 30.9 1.0
NE1 A:TRP42 4.7 33.5 1.0
CE2 A:TRP42 4.8 30.1 1.0
CA A:LEU269 4.9 32.8 1.0
CA A:PRO292 4.9 34.9 1.0
CA A:GLY270 5.0 30.9 1.0
C A:PRO292 5.0 34.5 1.0

Chlorine binding site 5 out of 7 in 8aka

Go back to Chlorine Binding Sites List in 8aka
Chlorine binding site 5 out of 7 in the Human SIRT6 in Complex with Adp-Ribose and Fragment Cis-Resveratrol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Human SIRT6 in Complex with Adp-Ribose and Fragment Cis-Resveratrol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl411

b:53.6
occ:1.00
 O B:HOH537 2.6 46.4 1.0
CD B:ARG103 3.1 52.8 1.0
CD1 B:LEU286 3.6 40.0 1.0
CG B:ARG103 3.6 40.4 1.0
CD1 B:LEU289 3.6 38.0 1.0
CG B:LEU289 3.7 38.2 1.0
CB B:LEU286 3.8 34.8 1.0
CD2 B:LEU289 4.0 36.4 1.0
CB B:ARG103 4.1 37.7 1.0
O B:PRO287 4.2 34.5 1.0
NH1 B:ARG103 4.2 64.8 1.0
CG B:LEU286 4.3 36.5 1.0
NE B:ARG103 4.3 55.7 1.0
CZ B:ARG103 4.8 57.4 1.0
CA B:ARG103 4.8 33.0 1.0
O B:ARG103 5.0 36.7 1.0

Chlorine binding site 6 out of 7 in 8aka

Go back to Chlorine Binding Sites List in 8aka
Chlorine binding site 6 out of 7 in the Human SIRT6 in Complex with Adp-Ribose and Fragment Cis-Resveratrol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Human SIRT6 in Complex with Adp-Ribose and Fragment Cis-Resveratrol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl412

b:65.8
occ:1.00
 OE1 B:GLN100 3.0 41.4 1.0
CZ B:ARG103 3.6 57.4 1.0
NE B:ARG103 3.6 55.7 1.0
CD B:ARG103 3.9 52.8 1.0
NH1 B:ARG103 3.9 64.8 1.0
CD B:GLN100 3.9 32.0 1.0
CD1 B:LEU289 3.9 38.0 1.0
NH2 B:ARG103 4.0 57.2 1.0
NE2 B:GLN100 4.0 40.2 1.0
CB B:PRO274 4.4 35.8 1.0
CG B:PRO274 4.9 33.6 1.0

Chlorine binding site 7 out of 7 in 8aka

Go back to Chlorine Binding Sites List in 8aka
Chlorine binding site 7 out of 7 in the Human SIRT6 in Complex with Adp-Ribose and Fragment Cis-Resveratrol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Human SIRT6 in Complex with Adp-Ribose and Fragment Cis-Resveratrol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl413

b:60.4
occ:1.00
 O B:PRO293 3.1 28.9 1.0
CB B:PRO292 3.8 41.7 1.0
C B:PRO293 4.3 31.1 1.0
CG B:PRO295 4.3 44.6 1.0
CD B:PRO295 4.4 40.5 1.0
O B:LEU269 4.5 38.4 1.0
O B:HIS268 4.7 37.7 1.0
CZ2 B:TRP42 4.7 38.2 1.0
N B:PRO293 4.8 33.9 1.0
C B:PRO292 4.8 35.2 1.0
CG B:PRO292 4.8 36.1 1.0
CA B:PRO292 4.9 40.9 1.0
N B:PRO295 4.9 43.0 1.0
C B:LEU269 4.9 33.2 1.0
CD B:PRO293 4.9 33.9 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 06:38:16 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy