Chlorine in PDB 7p2t: Tetartohedrally Twinned Crystal Structure of Schistosoma Mansoni HDAC8 in Complex with A Tricyclic Thieno[3,2-B]Indole Capped Hydroxamate- Based Inhibitor, Bromine Derivative

The structure of Tetartohedrally Twinned Crystal Structure of Schistosoma Mansoni HDAC8 in Complex with A Tricyclic Thieno[3,2-B]Indole Capped Hydroxamate- Based Inhibitor, Bromine Derivative, PDB code: 7p2t 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)	48.06 / 2.30
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	99.205, 99.003, 178.585, 90, 91.3, 90
R / Rfree (%)	n/a / 29.4

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

Zinc	(Zn)	4 atoms
Bromine	(Br)	4 atoms
Potassium	(K)	10 atoms

The binding sites of Chlorine atom in the Tetartohedrally Twinned Crystal Structure of Schistosoma Mansoni HDAC8 in Complex with A Tricyclic Thieno[3,2-B]Indole Capped Hydroxamate- Based Inhibitor, Bromine Derivative (pdb code 7p2t). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Tetartohedrally Twinned Crystal Structure of Schistosoma Mansoni HDAC8 in Complex with A Tricyclic Thieno[3,2-B]Indole Capped Hydroxamate- Based Inhibitor, Bromine Derivative, PDB code: 7p2t:

Chlorine binding site 1 out of 1 in the Tetartohedrally Twinned Crystal Structure of Schistosoma Mansoni HDAC8 in Complex with A Tricyclic Thieno[3,2-B]Indole Capped Hydroxamate- Based Inhibitor, Bromine Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Tetartohedrally Twinned Crystal Structure of Schistosoma Mansoni HDAC8 in Complex with A Tricyclic Thieno[3,2-B]Indole Capped Hydroxamate- Based Inhibitor, Bromine Derivative within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl504 b:41.5 occ:0.50 CG D:LYS324 3.4 53.8 1.0 OE1 D:GLU360 3.4 61.5 1.0 CB D:SER328 3.6 53.6 1.0 CE D:LYS324 3.6 54.0 1.0 O D:LYS324 3.8 53.8 1.0 CD D:LYS324 4.1 54.0 1.0 CD D:GLU360 4.3 61.3 1.0 CA D:SER328 4.3 53.5 1.0 C D:LYS324 4.4 53.6 1.0 OG D:SER328 4.6 53.5 1.0 CB D:LYS324 4.7 53.6 1.0 OE2 D:GLU360 4.7 61.7 1.0 N D:SER328 4.8 53.9 1.0 NZ D:LYS324 4.8 54.2 1.0 CA D:LYS324 5.0 53.5 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