Potassium in PDB 7p2s: Crystal Structure of Schistosoma Mansoni HDAC8 in Complex with A Tricyclic Thieno[3,2-B]Indole Capped Hydroxamate-Based Inhibitor, Chlorine Derivative

The structure of Crystal Structure of Schistosoma Mansoni HDAC8 in Complex with A Tricyclic Thieno[3,2-B]Indole Capped Hydroxamate-Based Inhibitor, Chlorine Derivative, PDB code: 7p2s 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)	48.00 / 2.20
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	70.832, 70.832, 179.968, 90, 90, 90
R / Rfree (%)	20.5 / 24.1

The structure of Crystal Structure of Schistosoma Mansoni HDAC8 in Complex with A Tricyclic Thieno[3,2-B]Indole Capped Hydroxamate-Based Inhibitor, Chlorine Derivative also contains other interesting chemical elements:

Fluorine	(F)	1 atom
Zinc	(Zn)	1 atom

The binding sites of Potassium atom in the Crystal Structure of Schistosoma Mansoni HDAC8 in Complex with A Tricyclic Thieno[3,2-B]Indole Capped Hydroxamate-Based Inhibitor, Chlorine Derivative (pdb code 7p2s). 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 Tricyclic Thieno[3,2-B]Indole Capped Hydroxamate-Based Inhibitor, Chlorine Derivative, PDB code: 7p2s:
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 Tricyclic Thieno[3,2-B]Indole Capped Hydroxamate-Based Inhibitor, Chlorine Derivative


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 Tricyclic Thieno[3,2-B]Indole Capped Hydroxamate-Based Inhibitor, Chlorine Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:K502 b:42.1 occ:1.00 O A:ASP186 2.6 39.1 1.0 O A:VAL208 2.6 40.3 1.0 O A:HIS188 2.7 38.0 1.0 OD1 A:ASP184 2.8 39.8 1.0 OG A:SER207 2.9 39.0 1.0 O A:ASP184 3.0 40.0 1.0 CG A:ASP184 3.5 40.0 1.0 C A:ASP184 3.5 39.9 1.0 C A:ASP186 3.5 39.1 1.0 N A:ASP186 3.5 39.1 1.0 C A:VAL208 3.6 41.7 1.0 C A:HIS188 3.7 38.8 1.0 CA A:ASP186 3.8 38.6 1.0 CB A:ASP184 3.8 39.5 1.0 CB A:HIS209 3.9 42.2 1.0 CB A:ASP186 3.9 38.2 1.0 C A:LEU185 4.0 39.5 1.0 N A:VAL208 4.0 41.0 1.0 N A:LEU185 4.1 39.5 1.0 CB A:SER207 4.1 40.3 1.0 ND1 A:HIS209 4.2 43.4 1.0 CA A:ASP184 4.2 39.9 1.0 N A:GLY190 4.3 38.9 1.0 CA A:HIS209 4.4 42.4 1.0 CA A:SER207 4.4 40.7 1.0 OD2 A:ASP184 4.4 40.3 1.0 CA A:LEU185 4.4 40.0 1.0 CA A:HIS189 4.4 39.0 1.0 N A:HIS209 4.4 42.4 1.0 N A:HIS189 4.4 39.0 1.0 N A:HIS188 4.5 39.2 1.0 C A:SER207 4.5 41.0 1.0 CA A:VAL208 4.5 41.7 1.0 CG A:HIS209 4.5 43.3 1.0 C A:HIS189 4.6 39.1 1.0 N A:LEU187 4.6 39.0 1.0 O A:LEU185 4.7 41.0 1.0 C A:LEU187 4.7 40.1 1.0 CA A:HIS188 4.8 39.4 1.0 O A:HOH635 4.8 41.4 1.0 CE1 A:HIS141 4.9 37.5 1.0

Potassium binding site 2 out of 2 in the Crystal Structure of Schistosoma Mansoni HDAC8 in Complex with A Tricyclic Thieno[3,2-B]Indole Capped Hydroxamate-Based Inhibitor, Chlorine Derivative


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 Tricyclic Thieno[3,2-B]Indole Capped Hydroxamate-Based Inhibitor, Chlorine Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:K503 b:58.8 occ:1.00 OG A:SER243 2.5 53.1 1.0 O A:VAL203 2.6 50.8 1.0 O A:PHE197 2.7 49.4 1.0 O A:HOH628 2.8 43.8 1.0 O A:SER200 2.8 57.4 1.0 O A:SER243 3.5 49.1 1.0 CB A:SER243 3.6 53.9 1.0 C A:PHE197 3.6 49.0 1.0 C A:VAL203 3.8 49.4 1.0 C A:SER243 3.9 50.7 1.0 C A:SER200 4.0 58.8 1.0 CB A:PHE197 4.0 47.4 1.0 CA A:SER243 4.4 53.1 1.0 N A:TRP198 4.4 49.4 1.0 CA A:VAL204 4.4 48.6 1.0 CA A:PHE197 4.4 48.2 1.0 N A:SER200 4.5 57.7 1.0 N A:THR205 4.5 45.9 1.0 N A:VAL204 4.6 49.2 1.0 CA A:TRP198 4.6 51.3 1.0 N A:ALA244 4.6 49.7 1.0 C A:TRP198 4.6 53.6 1.0 CG2 A:THR205 4.6 43.4 1.0 O A:GLY240 4.6 56.0 1.0 O A:TRP198 4.7 54.6 1.0 OG1 A:THR205 4.7 43.5 1.0 CA A:SER200 4.7 58.6 1.0 CA A:VAL203 4.9 49.8 1.0 C A:VAL204 4.9 46.7 1.0 CB A:SER200 4.9 57.8 1.0 CB A:VAL203 5.0 48.5 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