Bromine 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
Chlorine	(Cl)	1 atom
Potassium	(K)	10 atoms

The binding sites of Bromine 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 Bromine atom.
In total 4 binding sites of Bromine where 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:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 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 Bromine with other atoms in the Br 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 A:Br504 b:69.0 occ:0.90 BR1 A:4VX504 0.0 69.0 0.9 C2 A:4VX504 1.9 67.1 0.9 C1 A:4VX504 2.8 66.7 0.9 C3 A:4VX504 2.8 66.8 0.9 CD A:LYS20 4.0 49.1 1.0 C4 A:4VX504 4.1 66.3 0.9 C6 A:4VX504 4.1 66.3 0.9 C5 A:4VX504 4.7 66.0 0.9 CE A:LYS20 4.7 49.1 1.0 CG A:PRO102 4.8 52.0 1.0

Bromine binding site 2 out of 4 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 Bromine with other atoms in the Br binding site number 2 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 B:Br505 b:68.4 occ:0.90 BR1 B:4VX505 0.0 68.4 0.9 C2 B:4VX505 1.9 66.0 0.9 C1 B:4VX505 2.8 65.5 0.9 C3 B:4VX505 2.9 65.7 0.9 CG B:LYS20 3.6 44.1 1.0 CB B:LYS20 3.8 44.2 1.0 CD1 B:PHE151 3.9 44.0 1.0 CE1 B:PHE151 3.9 44.0 1.0 CD B:LYS20 3.9 43.9 1.0 C6 B:4VX505 4.1 65.0 0.9 C4 B:4VX505 4.1 65.4 0.9 CE B:LYS20 4.5 43.9 1.0 CD B:PRO102 4.5 52.8 1.0 O B:ASP100 4.6 52.0 1.0 CG B:PRO102 4.6 52.8 1.0 C5 B:4VX505 4.7 65.0 0.9 CA B:LYS20 4.9 44.5 1.0 CG B:PHE151 5.0 43.9 1.0 CZ B:PHE151 5.0 44.1 1.0

Bromine binding site 3 out of 4 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 Bromine with other atoms in the Br binding site number 3 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 C:Br504 b:79.7 occ:0.90 BR1 C:4VX504 0.0 79.7 0.9 C2 C:4VX504 1.9 79.1 0.9 C1 C:4VX504 2.8 79.0 0.9 C3 C:4VX504 2.8 79.1 0.9 CG C:LYS20 3.6 54.9 1.0 CB C:LYS20 3.6 55.0 1.0 C4 C:4VX504 4.1 79.0 0.9 C6 C:4VX504 4.1 78.9 0.9 CA C:LYS20 4.2 55.1 1.0 CE1 C:PHE151 4.5 51.5 1.0 CD C:LYS20 4.6 54.7 1.0 CD1 C:PHE151 4.7 51.7 1.0 C5 C:4VX504 4.7 78.8 0.9 N C:LYS20 4.7 55.1 1.0 CG C:PRO102 4.7 55.7 1.0 CD C:PRO102 4.9 55.5 1.0

Bromine binding site 4 out of 4 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 Bromine with other atoms in the Br binding site number 4 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:Br505 b:64.8 occ:0.90 BR1 D:4VX505 0.0 64.8 0.9 C2 D:4VX505 1.9 63.4 0.9 C1 D:4VX505 2.8 63.3 0.9 C3 D:4VX505 2.8 63.3 0.9 OH D:TYR341 3.1 54.2 1.0 CZ D:TYR341 3.7 54.3 1.0 CD D:LYS20 3.7 53.8 1.0 CE1 D:TYR341 3.9 54.4 1.0 C6 D:4VX505 4.1 63.0 0.9 C4 D:4VX505 4.1 63.1 0.9 CE D:LYS20 4.2 53.7 1.0 CE2 D:TYR341 4.6 54.4 1.0 C5 D:4VX505 4.6 63.0 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