Potassium in PDB 4qa4: Crystal Structure of H334R HDAC8 in Complex with M344

All present enzymatic activity of Crystal Structure of H334R HDAC8 in Complex with M344:
3.5.1.98;

The structure of Crystal Structure of H334R HDAC8 in Complex with M344, PDB code: 4qa4 was solved by C.Decroos, C.B.Bowman, J.-A.S.Moser, K.E.Christianson, M.A.Deardorff, D.W.Christianson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.57 / 1.98
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	80.665, 80.665, 107.383, 90.00, 90.00, 120.00
R / Rfree (%)	17.7 / 20.5

The structure of Crystal Structure of H334R HDAC8 in Complex with M344 also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Potassium atom in the Crystal Structure of H334R HDAC8 in Complex with M344 (pdb code 4qa4). This binding sites where shown within 5.0 Angstroms radius around Potassium atom.
In total 2 binding sites of Potassium where determined in the Crystal Structure of H334R HDAC8 in Complex with M344, PDB code: 4qa4:
Jump to Potassium binding site number: 1; 2;

Potassium binding site 1 out of 2 in the Crystal Structure of H334R HDAC8 in Complex with M344


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 1 of Crystal Structure of H334R HDAC8 in Complex with M344 within 5.0Å range: probe atom residue distance (Å) B Occ A:K503 b:37.8 occ:1.00 O A:LEU200 2.7 35.5 1.0 OD1 A:ASP176 2.7 33.2 1.0 O A:ASP178 2.7 34.3 1.0 O A:HIS180 2.7 31.4 1.0 O A:ASP176 2.8 34.4 1.0 OG A:SER199 2.9 37.4 1.0 CG A:ASP176 3.4 37.1 1.0 C A:ASP176 3.4 36.4 1.0 N A:ASP178 3.5 38.2 1.0 C A:ASP178 3.6 34.7 1.0 C A:LEU200 3.6 36.8 1.0 C A:HIS180 3.7 38.9 1.0 CB A:ASP176 3.8 40.8 1.0 CB A:HIS201 3.8 33.1 1.0 CA A:ASP178 3.9 36.3 1.0 N A:LEU200 3.9 36.6 1.0 CB A:ASP178 3.9 33.5 1.0 C A:LEU177 4.0 33.9 1.0 N A:LEU177 4.1 34.4 1.0 CB A:SER199 4.1 36.0 1.0 CA A:LEU177 4.2 29.1 1.0 CA A:ASP176 4.2 35.2 1.0 OD2 A:ASP176 4.3 36.4 1.0 N A:GLY182 4.3 37.6 1.0 CA A:SER199 4.3 37.4 1.0 CA A:HIS201 4.3 38.6 1.0 ND1 A:HIS201 4.4 35.5 1.0 CA A:HIS181 4.4 35.7 1.0 N A:HIS201 4.4 33.8 1.0 C A:SER199 4.4 41.2 1.0 N A:HIS181 4.4 38.5 1.0 CA A:LEU200 4.4 34.5 1.0 N A:HIS180 4.5 34.3 1.0 CG A:HIS201 4.5 38.9 1.0 O A:HOH605 4.6 37.6 1.0 C A:LEU179 4.6 35.5 1.0 C A:HIS181 4.7 36.0 1.0 N A:LEU179 4.7 34.0 1.0 CA A:HIS180 4.7 34.9 1.0 O A:LEU177 4.8 34.8 1.0 CE1 A:HIS142 4.9 34.4 1.0 O A:LEU179 4.9 36.5 1.0

Potassium binding site 2 out of 2 in the Crystal Structure of H334R HDAC8 in Complex with M344


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 2 of Crystal Structure of H334R HDAC8 in Complex with M344 within 5.0Å range: probe atom residue distance (Å) B Occ A:K504 b:44.0 occ:1.00 O A:VAL195 2.6 45.4 1.0 O A:PHE189 2.7 41.5 1.0 O A:HOH604 2.7 42.7 1.0 O A:HOH608 2.7 40.0 1.0 O A:THR192 2.9 46.0 1.0 O A:TYR225 3.1 44.9 1.0 C A:PHE189 3.6 40.8 1.0 CB A:TYR225 3.6 39.3 1.0 C A:TYR225 3.7 44.9 1.0 C A:VAL195 3.8 43.5 1.0 OG A:SER226 4.0 43.3 1.0 C A:THR192 4.1 51.9 1.0 CB A:PHE189 4.1 38.0 1.0 CA A:TYR225 4.3 44.6 1.0 N A:SER190 4.4 41.0 1.0 CA A:SER190 4.4 47.1 1.0 CA A:MET196 4.4 39.4 1.0 N A:SER226 4.5 42.5 1.0 CA A:PHE189 4.5 43.4 1.0 O A:GLY222 4.5 44.8 1.0 CG2 A:THR192 4.5 44.0 1.0 C A:SER190 4.6 45.1 1.0 N A:THR192 4.6 49.7 1.0 N A:MET196 4.6 38.5 1.0 O A:SER190 4.6 45.2 1.0 N A:THR197 4.7 37.9 1.0 CA A:THR192 4.8 47.0 1.0 CA A:VAL195 4.9 44.6 1.0 CA A:GLY222 4.9 49.8 1.0 CG A:TYR225 4.9 53.8 1.0 CB A:VAL195 5.0 49.4 1.0 CA A:SER226 5.0 42.6 1.0 OG1 A:THR197 5.0 45.0 1.0

C.Decroos, C.M.Bowman, J.A.Moser, K.E.Christianson, M.A.Deardorff, D.W.Christianson. Compromised Structure and Function of HDAC8 Mutants Identified in Cornelia De Lange Syndrome Spectrum Disorders. Acs Chem.Biol. V. 9 2157 2014.
ISSN: ISSN 1554-8929
PubMed: 25075551
DOI: 10.1021/CB5003762