Fluorine in PDB 3sff: 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;

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

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

Potassium	(K)	2 atoms
Zinc	(Zn)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Fluorine 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 Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Human HDAC8 Inhibitor Complex, An Amino Acid Derived Inhibitor, PDB code: 3sff:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human HDAC8 Inhibitor Complex, An Amino Acid Derived Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F378 b:47.2 occ:1.00 F1 A:0DI378 0.0 47.2 1.0 C19 A:0DI378 1.4 40.5 1.0 C18 A:0DI378 2.4 37.5 1.0 C20 A:0DI378 2.4 35.0 1.0 O A:HOH1009 2.9 37.2 1.0 CA A:GLY151 3.2 19.4 1.0 N A:GLY151 3.3 19.5 1.0 C17 A:0DI378 3.7 35.1 1.0 C15 A:0DI378 3.7 34.9 1.0 N A:PHE152 3.9 19.6 1.0 C A:GLY151 3.9 21.0 1.0 O A:HOH808 4.0 32.7 1.0 CE1 A:PHE152 4.1 36.9 1.0 C16 A:0DI378 4.2 37.1 1.0 CD1 A:PHE152 4.2 34.5 1.0 CZ A:PHE152 4.5 36.1 1.0 C A:SER150 4.5 22.4 1.0 CG A:PHE152 4.7 29.0 1.0 CE2 A:PHE208 4.9 24.7 1.0 CZ A:PHE208 4.9 22.2 1.0 C14 A:0DI378 4.9 32.6 1.0 O A:GLY151 5.0 18.8 1.0 CE2 A:PHE152 5.0 37.6 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human HDAC8 Inhibitor Complex, An Amino Acid Derived Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 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:F378 b:41.9 occ:1.00 F2 A:0DI378 0.0 41.9 1.0 C16 A:0DI378 1.4 37.1 1.0 C15 A:0DI378 2.4 34.9 1.0 C17 A:0DI378 2.4 35.1 1.0 C14 A:0DI378 2.8 32.6 1.0 O2 A:0DI378 3.1 33.1 1.0 CB A:PHE208 3.5 19.5 1.0 O A:HOH647 3.5 35.5 1.0 N1 A:0DI378 3.6 28.4 1.0 C18 A:0DI378 3.7 37.5 1.0 C20 A:0DI378 3.7 35.0 1.0 O A:HOH818 3.7 30.0 1.0 CG A:PHE208 3.9 20.8 1.0 C19 A:0DI378 4.2 40.5 1.0 C1 A:0DI378 4.2 24.1 1.0 CD2 A:PHE208 4.2 22.2 1.0 C4 A:0DI378 4.7 23.5 1.0 CD1 A:PHE208 4.8 21.6 1.0 CA A:PHE208 4.8 16.8 1.0

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