Chlorine in PDB 7p2u: Crystal Structure of Schistosoma Mansoni HDAC8 in Complex with A 3- Chlorophenyl-Spiroindoline Capped Hydroxamate-Based Inhibitor, Bound to A Novel Site

The structure of Crystal Structure of Schistosoma Mansoni HDAC8 in Complex with A 3- Chlorophenyl-Spiroindoline Capped Hydroxamate-Based Inhibitor, Bound to A Novel Site, PDB code: 7p2u 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)	46.63 / 1.80
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	70.369, 70.369, 186.346, 90, 90, 90
R / Rfree (%)	17.9 / 21.3

The structure of Crystal Structure of Schistosoma Mansoni HDAC8 in Complex with A 3- Chlorophenyl-Spiroindoline Capped Hydroxamate-Based Inhibitor, Bound to A Novel Site also contains other interesting chemical elements:

Potassium	(K)	3 atoms
Zinc	(Zn)	1 atom

The binding sites of Chlorine atom in the Crystal Structure of Schistosoma Mansoni HDAC8 in Complex with A 3- Chlorophenyl-Spiroindoline Capped Hydroxamate-Based Inhibitor, Bound to A Novel Site (pdb code 7p2u). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Schistosoma Mansoni HDAC8 in Complex with A 3- Chlorophenyl-Spiroindoline Capped Hydroxamate-Based Inhibitor, Bound to A Novel Site, PDB code: 7p2u:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Schistosoma Mansoni HDAC8 in Complex with A 3- Chlorophenyl-Spiroindoline Capped Hydroxamate-Based Inhibitor, Bound to A Novel Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Schistosoma Mansoni HDAC8 in Complex with A 3- Chlorophenyl-Spiroindoline Capped Hydroxamate-Based Inhibitor, Bound to A Novel Site within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl505 b:83.9 occ:1.00 CD A:ARG12 3.5 45.8 1.0 K A:K504 3.6 73.7 1.0 NH1 A:ARG12 3.7 43.2 1.0 CB A:TYR7 3.7 39.1 1.0 CB A:ARG12 3.8 36.1 1.0 O A:GLY8 4.0 37.9 1.0 CD1 A:TYR7 4.1 52.9 1.0 CG A:ARG12 4.2 37.2 1.0 CG A:TYR7 4.2 43.9 1.0 CE2 A:TYR25 4.2 30.9 1.0 N A:GLY8 4.3 35.3 1.0 CB A:MET29 4.3 29.7 1.0 OH A:TYR25 4.4 31.4 1.0 CG A:MET29 4.4 31.3 1.0 NE A:ARG12 4.5 49.6 1.0 CZ A:ARG12 4.6 43.6 1.0 CA A:TYR7 4.7 34.8 1.0 C A:GLY8 4.7 38.4 1.0 CZ A:TYR25 4.8 29.9 1.0 CA A:ARG12 4.9 34.5 1.0 C A:TYR7 5.0 34.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Schistosoma Mansoni HDAC8 in Complex with A 3- Chlorophenyl-Spiroindoline Capped Hydroxamate-Based Inhibitor, Bound to A Novel Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Schistosoma Mansoni HDAC8 in Complex with A 3- Chlorophenyl-Spiroindoline Capped Hydroxamate-Based Inhibitor, Bound to A Novel Site within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl507 b:54.3 occ:0.90 CL1 A:4WB507 0.0 54.3 0.9 C11 A:4WB507 1.7 61.0 0.9 C10 A:4WB507 2.7 55.6 0.9 C12 A:4WB507 2.7 57.1 0.9 CG2 A:THR219 3.6 36.6 1.0 C9 A:4WB507 4.0 55.9 0.9 C13 A:4WB507 4.0 54.8 0.9 C14 A:4WB507 4.5 57.5 0.9

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