Chlorine in PDB 7p2v: Crystal Structure of Schistosoma Mansoni HDAC8 in Complex with A 4- Chlorophenyl-Spiroindoline Capped Hydroxamate-Based Inhibitor, Bound to A Novel Site

Protein crystallography data

The structure of Crystal Structure of Schistosoma Mansoni HDAC8 in Complex with A 4- Chlorophenyl-Spiroindoline Capped Hydroxamate-Based Inhibitor, Bound to A Novel Site, PDB code: 7p2v 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) 39.14 / 2.25
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 71.14, 71.14, 186.911, 90, 90, 90
R / Rfree (%) 21.2 / 25.2

Other elements in 7p2v:

The structure of Crystal Structure of Schistosoma Mansoni HDAC8 in Complex with A 4- Chlorophenyl-Spiroindoline Capped Hydroxamate-Based Inhibitor, Bound to A Novel Site also contains other interesting chemical elements:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Schistosoma Mansoni HDAC8 in Complex with A 4- Chlorophenyl-Spiroindoline Capped Hydroxamate-Based Inhibitor, Bound to A Novel Site (pdb code 7p2v). 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 Crystal Structure of Schistosoma Mansoni HDAC8 in Complex with A 4- Chlorophenyl-Spiroindoline Capped Hydroxamate-Based Inhibitor, Bound to A Novel Site, PDB code: 7p2v:

Chlorine binding site 1 out of 1 in 7p2v

Go back to Chlorine Binding Sites List in 7p2v
Chlorine binding site 1 out of 1 in the Crystal Structure of Schistosoma Mansoni HDAC8 in Complex with A 4- 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 4- 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:70.0
occ:0.64
CL1 A:4XI505 0.0 70.0 0.6
C4 A:4XI505 1.8 56.5 0.6
C5 A:4XI505 2.7 60.4 0.6
C3 A:4XI505 2.7 57.1 0.6
CG2 A:THR219 3.6 38.7 1.0
C2 A:4XI505 4.0 60.2 0.6
C6 A:4XI505 4.0 56.4 0.6
C25 A:4XI505 4.5 58.4 0.6

Reference:

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
Page generated: Tue Apr 4 21:07:24 2023

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