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Chlorine in PDB 8cno: Improved Complex Structure of Human Sirtuin 6 with Its Inhibitor Cis- Resveratrol

Enzymatic activity of Improved Complex Structure of Human Sirtuin 6 with Its Inhibitor Cis- Resveratrol

All present enzymatic activity of Improved Complex Structure of Human Sirtuin 6 with Its Inhibitor Cis- Resveratrol:
2.3.1.286;

Protein crystallography data

The structure of Improved Complex Structure of Human Sirtuin 6 with Its Inhibitor Cis- Resveratrol, PDB code: 8cno 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) 45.64 / 1.75
Space group P 63
Cell size a, b, c (Å), α, β, γ (°) 91.276, 91.276, 143.23, 90, 90, 120
R / Rfree (%) 16.7 / 18.8

Other elements in 8cno:

The structure of Improved Complex Structure of Human Sirtuin 6 with Its Inhibitor Cis- Resveratrol also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Improved Complex Structure of Human Sirtuin 6 with Its Inhibitor Cis- Resveratrol (pdb code 8cno). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Improved Complex Structure of Human Sirtuin 6 with Its Inhibitor Cis- Resveratrol, PDB code: 8cno:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 8cno

Go back to Chlorine Binding Sites List in 8cno
Chlorine binding site 1 out of 6 in the Improved Complex Structure of Human Sirtuin 6 with Its Inhibitor Cis- Resveratrol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Improved Complex Structure of Human Sirtuin 6 with Its Inhibitor Cis- Resveratrol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl412

b:56.8
occ:1.00
 CD1 A:LEU289 3.5 37.3 1.0
CD1 A:LEU286 3.7 32.0 1.0
CG A:LEU289 3.7 33.6 1.0
CD A:ARG103 3.8 36.9 1.0
CB A:LEU286 3.9 29.7 1.0
CG A:ARG103 3.9 31.8 1.0
CD2 A:LEU289 4.0 36.2 1.0
NE A:ARG103 4.1 40.9 1.0
O A:PRO287 4.3 26.4 1.0
CG A:LEU286 4.4 31.6 1.0
CB A:ARG103 4.5 31.6 1.0
CZ A:ARG103 5.0 45.6 1.0

Chlorine binding site 2 out of 6 in 8cno

Go back to Chlorine Binding Sites List in 8cno
Chlorine binding site 2 out of 6 in the Improved Complex Structure of Human Sirtuin 6 with Its Inhibitor Cis- Resveratrol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Improved Complex Structure of Human Sirtuin 6 with Its Inhibitor Cis- Resveratrol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl413

b:55.8
occ:1.00
 N A:PHE86 2.9 27.6 1.0
OE1 A:GLU87 3.3 33.5 1.0
CD2 A:PHE86 3.3 30.4 1.0
CB A:THR85 3.5 25.6 1.0
CA A:THR85 3.6 25.4 1.0
C A:THR85 3.8 25.0 1.0
CB A:PHE86 3.8 24.1 1.0
CA A:PHE86 3.9 22.7 1.0
C2 B:PEG401 3.9 54.6 1.0
CG A:PHE86 4.0 28.1 1.0
C3 B:PEG401 4.0 53.4 1.0
C1 B:PEG401 4.2 56.3 1.0
CG2 A:THR85 4.3 29.3 1.0
CE2 A:PHE86 4.3 33.0 1.0
O2 B:PEG401 4.4 53.0 1.0
CD A:GLU87 4.4 31.3 1.0
N A:GLU87 4.5 22.5 1.0
OG1 A:THR85 4.6 27.4 1.0
CG1 A:VAL153 4.8 33.6 1.0
C A:PHE86 4.8 22.3 1.0
OE2 A:GLU87 4.8 33.0 1.0
O A:THR85 5.0 25.1 1.0

Chlorine binding site 3 out of 6 in 8cno

Go back to Chlorine Binding Sites List in 8cno
Chlorine binding site 3 out of 6 in the Improved Complex Structure of Human Sirtuin 6 with Its Inhibitor Cis- Resveratrol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Improved Complex Structure of Human Sirtuin 6 with Its Inhibitor Cis- Resveratrol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl414

b:48.6
occ:1.00
 N A:ALA79 3.1 34.9 1.0
NE2 B:HIS68 3.2 23.1 1.0
O A:ALA79 3.5 37.5 1.0
CB A:LEU78 3.8 40.8 1.0
CB A:ALA79 3.8 29.8 1.0
CA A:ALA79 3.9 34.4 1.0
CD2 B:HIS68 3.9 22.3 1.0
CD2 A:LEU78 4.0 45.9 1.0
C A:LEU78 4.1 40.3 1.0
CA A:LEU78 4.1 39.6 1.0
C A:ALA79 4.1 33.1 1.0
CE1 B:HIS68 4.3 23.9 1.0
CG A:LEU78 4.5 45.8 1.0
CE A:MET73 4.7 36.8 1.0

Chlorine binding site 4 out of 6 in 8cno

Go back to Chlorine Binding Sites List in 8cno
Chlorine binding site 4 out of 6 in the Improved Complex Structure of Human Sirtuin 6 with Its Inhibitor Cis- Resveratrol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Improved Complex Structure of Human Sirtuin 6 with Its Inhibitor Cis- Resveratrol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl415

b:54.4
occ:1.00
 NE2 A:HIS68 3.3 28.7 1.0
N B:ALA79 3.7 45.9 1.0
CD2 A:HIS68 3.7 27.1 1.0
O B:ALA79 3.8 43.7 1.0
CB B:ALA79 4.0 37.8 1.0
CA B:ALA79 4.2 40.0 1.0
C B:ALA79 4.4 41.2 1.0
CE1 A:HIS68 4.5 26.1 1.0
CB A:PRO67 4.7 27.0 1.0
O A:PRO67 4.8 29.2 1.0
C B:LEU78 4.8 47.1 1.0
CD2 B:LEU78 4.8 64.0 1.0
CB B:LEU78 4.9 58.6 1.0
CA B:LEU78 5.0 53.0 1.0

Chlorine binding site 5 out of 6 in 8cno

Go back to Chlorine Binding Sites List in 8cno
Chlorine binding site 5 out of 6 in the Improved Complex Structure of Human Sirtuin 6 with Its Inhibitor Cis- Resveratrol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Improved Complex Structure of Human Sirtuin 6 with Its Inhibitor Cis- Resveratrol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl410

b:56.5
occ:1.00
 O A:HOH504 2.9 29.9 1.0
N B:PHE82 3.3 24.4 1.0
O B:PRO80 3.7 35.6 1.0
CA B:LYS81 3.8 27.4 1.0
CD B:LYS81 3.8 29.9 1.0
C B:LYS81 4.1 26.6 1.0
O B:PHE82 4.2 28.0 1.0
CB B:PHE82 4.2 32.4 1.0
CA B:PHE82 4.2 27.6 1.0
OE1 A:GLU22 4.3 37.4 1.0
OH A:TYR257 4.5 33.3 1.0
CD1 B:PHE82 4.6 37.0 1.0
C B:PRO80 4.6 34.4 1.0
NZ B:LYS81 4.6 22.9 1.0
CB B:LYS81 4.7 27.2 1.0
N B:LYS81 4.7 27.2 1.0
C B:PHE82 4.7 28.6 1.0
CG B:LYS81 4.8 29.0 1.0
CE B:LYS81 4.8 25.1 1.0
CG B:PHE82 4.9 35.2 1.0

Chlorine binding site 6 out of 6 in 8cno

Go back to Chlorine Binding Sites List in 8cno
Chlorine binding site 6 out of 6 in the Improved Complex Structure of Human Sirtuin 6 with Its Inhibitor Cis- Resveratrol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Improved Complex Structure of Human Sirtuin 6 with Its Inhibitor Cis- Resveratrol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl411

b:51.2
occ:1.00
 O1 A:EDO405 2.7 46.7 1.0
N B:PHE86 2.8 26.0 1.0
OE1 B:GLU87 3.1 31.7 1.0
CD2 B:PHE86 3.3 35.7 1.0
CB B:THR85 3.4 30.0 1.0
CA B:THR85 3.6 31.7 1.0
CB B:PHE86 3.6 31.9 1.0
C B:THR85 3.6 28.1 1.0
CA B:PHE86 3.7 28.2 1.0
CG B:PHE86 3.9 31.5 1.0
C1 A:EDO405 4.1 39.2 1.0
CG2 B:THR85 4.1 34.9 1.0
CD B:GLU87 4.2 31.0 1.0
N B:GLU87 4.3 24.4 1.0
CE2 B:PHE86 4.4 36.2 1.0
OG1 B:THR85 4.5 28.5 1.0
CG1 B:VAL153 4.6 40.8 1.0
C B:PHE86 4.6 25.5 1.0
OE2 B:GLU87 4.7 30.7 1.0
O B:THR85 4.9 26.3 1.0
C2 A:EDO405 4.9 44.3 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 08:04:18 2024

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