Fluorine 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:

Potassium	(K)	2 atoms
Zinc	(Zn)	1 atom

The binding sites of Fluorine 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 Fluorine atom.
In total only one binding site of Fluorine was 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:

Fluorine binding site 1 out of 1 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 Fluorine with other atoms in the F 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:F504 b:86.1 occ:0.90 F1 A:4UI504 0.0 86.1 0.9 C2 A:4UI504 1.4 85.8 0.9 C1 A:4UI504 2.4 86.6 0.9 C3 A:4UI504 2.4 83.7 0.9 O A:ASP100 3.0 67.9 1.0 C6 A:4UI504 3.6 86.5 0.9 C4 A:4UI504 3.6 83.0 0.9 CD1 A:PHE151 3.7 52.4 1.0 C A:ASP100 4.0 69.3 1.0 C5 A:4UI504 4.1 83.6 0.9 CD A:LYS20 4.2 65.5 1.0 CD A:PRO102 4.3 61.1 1.0 CG A:LYS20 4.3 62.5 1.0 CA A:ASP100 4.4 72.5 1.0 CG A:PHE151 4.4 50.5 1.0 CE1 A:PHE151 4.4 53.7 1.0 CB A:PHE151 4.4 48.5 1.0 CB A:LYS20 4.5 61.1 1.0 NZ A:LYS20 4.6 66.7 1.0 CG A:PRO102 4.9 62.3 1.0 CE A:LYS20 4.9 66.4 1.0 C8 A:4UI504 4.9 87.4 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