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Zinc in PDB 3sff: Crystal Structure of Human HDAC8 Inhibitor Complex, An Amino Acid Derived Inhibitor

Enzymatic activity of Crystal Structure of Human HDAC8 Inhibitor Complex, An Amino Acid Derived Inhibitor

All present enzymatic activity of Crystal Structure of Human HDAC8 Inhibitor Complex, An Amino Acid Derived Inhibitor:
3.5.1.98;

Protein crystallography data

The structure of Crystal Structure of Human HDAC8 Inhibitor Complex, An Amino Acid Derived Inhibitor, PDB code: 3sff was solved by T.Stams, B.Vash, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.00 / 2.00
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 57.812, 53.668, 61.338, 90.00, 108.99, 90.00
R / Rfree (%) 17.7 / 22.1

Other elements in 3sff:

The structure of Crystal Structure of Human HDAC8 Inhibitor Complex, An Amino Acid Derived Inhibitor also contains other interesting chemical elements:

Fluorine (F) 2 atoms
Potassium (K) 2 atoms
Chlorine (Cl) 1 atom

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human HDAC8 Inhibitor Complex, An Amino Acid Derived Inhibitor (pdb code 3sff). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Crystal Structure of Human HDAC8 Inhibitor Complex, An Amino Acid Derived Inhibitor, PDB code: 3sff:

Zinc binding site 1 out of 1 in 3sff

Go back to Zinc Binding Sites List in 3sff
Zinc binding site 1 out of 1 in the Crystal Structure of Human HDAC8 Inhibitor Complex, An Amino Acid Derived Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Human HDAC8 Inhibitor Complex, An Amino Acid Derived Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn403

b:16.1
occ:1.00
 OD1 A:ASP178 1.9 12.0 1.0
OD2 A:ASP267 1.9 18.5 1.0
N3 A:0DI378 2.1 16.1 1.0
ND1 A:HIS180 2.2 17.6 1.0
O1 A:0DI378 2.8 11.8 1.0
CG A:ASP178 2.8 13.3 1.0
CG A:ASP267 2.9 19.8 1.0
C6 A:0DI378 2.9 15.4 1.0
OD2 A:ASP178 2.9 16.1 1.0
CE1 A:HIS180 3.0 16.9 1.0
C5 A:0DI378 3.1 18.9 1.0
OD1 A:ASP267 3.2 19.2 1.0
CG A:HIS180 3.3 16.3 1.0
CB A:HIS180 3.7 13.7 1.0
N A:HIS180 3.8 14.3 1.0
CA A:GLY304 4.0 12.6 1.0
NE2 A:HIS142 4.2 16.2 1.0
CB A:ASP178 4.2 10.9 1.0
N2 A:0DI378 4.2 22.5 1.0
NE2 A:HIS180 4.2 16.7 1.0
N A:GLY304 4.2 13.3 1.0
CB A:ASP267 4.3 13.2 1.0
N A:LEU179 4.3 9.9 1.0
CD2 A:HIS180 4.4 17.2 1.0
C7 A:0DI378 4.4 15.2 1.0
CA A:HIS180 4.4 13.8 1.0
CE1 A:HIS142 4.5 15.8 1.0
CB A:LEU179 4.6 10.1 1.0
O A:HOH665 4.7 31.1 1.0
C A:LEU179 4.7 16.2 1.0
CA A:LEU179 4.8 10.6 1.0
C8 A:0DI378 4.8 17.9 1.0
C A:ASP178 4.9 13.6 1.0
CA A:ASP178 5.0 10.5 1.0

Reference:

L.Whitehead, M.R.Dobler, B.Radetich, Y.Zhu, P.W.Atadja, T.Claiborne, J.E.Grob, A.Mcriner, M.R.Pancost, A.Patnaik, W.Shao, M.Shultz, R.Tichkule, R.A.Tommasi, B.Vash, P.Wang, T.Stams. Human Hdac Isoform Selectivity Achieved Via Exploitation of the Acetate Release Channel with Structurally Unique Small Molecule Inhibitors. Bioorg.Med.Chem. V. 19 4626 2011.
ISSN: ISSN 0968-0896
PubMed: 21723733
DOI: 10.1016/J.BMC.2011.06.030
Page generated: Sat Oct 26 15:44:38 2024

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