Potassium in PDB 7p2v: Crystal Structure of Schistosoma Mansoni HDAC8 in Complex with A 4- Chlorophenyl-Spiroindoline Capped Hydroxamate-Based Inhibitor, Bound to A Novel Site

The structure of Crystal Structure of Schistosoma Mansoni HDAC8 in Complex with A 4- Chlorophenyl-Spiroindoline Capped Hydroxamate-Based Inhibitor, Bound to A Novel Site, PDB code: 7p2v was solved by F.Saccoccia, S.Gemma, G.Campiani, G.Ruberti, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.14 / 2.25
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	71.14, 71.14, 186.911, 90, 90, 90
R / Rfree (%)	21.2 / 25.2

The structure of Crystal Structure of Schistosoma Mansoni HDAC8 in Complex with A 4- Chlorophenyl-Spiroindoline Capped Hydroxamate-Based Inhibitor, Bound to A Novel Site also contains other interesting chemical elements:

Chlorine	(Cl)	1 atom
Zinc	(Zn)	1 atom

The binding sites of Potassium atom in the Crystal Structure of Schistosoma Mansoni HDAC8 in Complex with A 4- Chlorophenyl-Spiroindoline Capped Hydroxamate-Based Inhibitor, Bound to A Novel Site (pdb code 7p2v). 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 Schistosoma Mansoni HDAC8 in Complex with A 4- Chlorophenyl-Spiroindoline Capped Hydroxamate-Based Inhibitor, Bound to A Novel Site, PDB code: 7p2v:
Jump to Potassium binding site number: 1; 2;

Potassium binding site 1 out of 2 in the Crystal Structure of Schistosoma Mansoni HDAC8 in Complex with A 4- Chlorophenyl-Spiroindoline Capped Hydroxamate-Based Inhibitor, Bound to A Novel Site


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 Schistosoma Mansoni HDAC8 in Complex with A 4- Chlorophenyl-Spiroindoline Capped Hydroxamate-Based Inhibitor, Bound to A Novel Site within 5.0Å range: probe atom residue distance (Å) B Occ A:K502 b:34.2 occ:1.00 OD1 A:ASP184 2.6 33.4 1.0 O A:ASP186 2.7 34.0 1.0 O A:VAL208 2.7 29.6 1.0 O A:HIS188 2.7 31.3 1.0 O A:ASP184 2.9 31.4 1.0 OG A:SER207 3.1 26.4 1.0 CG A:ASP184 3.3 32.9 1.0 N A:ASP186 3.4 33.3 1.0 C A:ASP186 3.4 33.2 1.0 C A:ASP184 3.5 30.1 1.0 C A:VAL208 3.6 33.5 1.0 CA A:ASP186 3.7 33.6 1.0 CB A:ASP186 3.7 37.5 1.0 CB A:HIS209 3.7 30.4 1.0 C A:HIS188 3.8 33.6 1.0 CB A:ASP184 3.8 30.5 1.0 C A:LEU185 3.9 36.3 1.0 N A:VAL208 4.0 29.1 1.0 N A:LEU185 4.1 35.8 1.0 OD2 A:ASP184 4.1 36.2 1.0 ND1 A:HIS209 4.2 28.6 1.0 CA A:ASP184 4.2 32.9 1.0 CB A:SER207 4.3 32.1 1.0 CA A:LEU185 4.3 33.4 1.0 CA A:HIS209 4.3 33.6 1.0 N A:GLY190 4.3 32.6 1.0 N A:HIS188 4.4 32.7 1.0 N A:HIS209 4.4 35.9 1.0 CA A:HIS189 4.4 31.1 1.0 CG A:HIS209 4.5 32.5 1.0 N A:HIS189 4.5 30.5 1.0 CA A:VAL208 4.5 32.4 1.0 CA A:SER207 4.5 30.1 1.0 O A:LEU185 4.6 32.9 1.0 N A:LEU187 4.6 34.5 1.0 C A:SER207 4.6 30.6 1.0 C A:LEU187 4.7 37.5 1.0 C A:HIS189 4.7 31.8 1.0 CA A:HIS188 4.7 34.7 1.0 O A:HOH666 4.9 39.5 1.0 CE1 A:HIS141 4.9 31.1 1.0 CG A:ASP186 5.0 36.7 1.0

Potassium binding site 2 out of 2 in the Crystal Structure of Schistosoma Mansoni HDAC8 in Complex with A 4- Chlorophenyl-Spiroindoline Capped Hydroxamate-Based Inhibitor, Bound to A Novel Site


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 Schistosoma Mansoni HDAC8 in Complex with A 4- Chlorophenyl-Spiroindoline Capped Hydroxamate-Based Inhibitor, Bound to A Novel Site within 5.0Å range: probe atom residue distance (Å) B Occ A:K503 b:41.4 occ:1.00 O A:VAL203 2.6 35.6 1.0 OG A:SER243 2.6 38.5 1.0 O A:SER200 2.7 42.0 1.0 O A:PHE197 2.7 36.8 1.0 O A:HOH682 2.7 27.7 1.0 CB A:SER243 3.2 38.0 1.0 O A:SER243 3.7 35.2 1.0 C A:PHE197 3.7 34.1 1.0 C A:VAL203 3.8 38.0 1.0 C A:SER200 3.8 42.8 1.0 C A:SER243 4.0 35.4 1.0 CB A:PHE197 4.0 37.7 1.0 CA A:SER243 4.2 40.3 1.0 N A:SER200 4.4 38.1 1.0 CA A:PHE197 4.5 33.7 1.0 O A:TRP198 4.5 39.8 1.0 CA A:VAL204 4.6 33.4 1.0 CA A:SER200 4.6 44.3 1.0 N A:VAL204 4.6 37.5 1.0 N A:TRP198 4.6 31.6 1.0 C A:TRP198 4.6 42.5 1.0 O A:GLY240 4.7 39.3 1.0 N A:ALA244 4.7 35.6 1.0 CA A:TRP198 4.7 35.0 1.0 OG1 A:THR205 4.7 31.8 1.0 CA A:VAL203 4.7 34.2 1.0 N A:THR205 4.7 29.8 1.0 N A:PRO201 4.8 42.7 1.0 N A:VAL203 4.8 36.0 1.0 CB A:VAL203 4.9 35.3 1.0 CB A:SER200 4.9 42.1 1.0 CA A:PRO201 4.9 40.2 1.0

F.Saccoccia, L.Pozzetti, R.Gimmelli, S.Butini, A.Guidi, G.Papoff, M.Giannaccari, S.Brogi, V.Scognamiglio, S.Gemma, G.Ruberti, G.Campiani. Crystal Structures of Schistosoma Mansoni Histone Deacetylase 8 Reveal A Novel Binding Site For Allosteric Inhibitors. J.Biol.Chem. V. 298 02375 2022.
ISSN: ESSN 1083-351X
PubMed: 35970392
DOI: 10.1016/J.JBC.2022.102375