MolNFT v1 · #184793 · protein

Crystal structure of schistosoma mansoni HDAC8 in complex with a tricyclic THIENO[3,2-B]INDOLE capped hydroxamate-based inhibitor, chlorine derivative

7P2S · Histone deacetylase 8: “Crystal structure of schistosoma mansoni HDAC8 in complex with a tricyclic THIENO[3,2-B]INDOLE capped…”. X-ray diffraction, 3 ligands (4UI, K, ZN), 2 pockets (best druggability 0.37). MolNFT v1 #184793 on…

PDB: 7P2S
Type: protein
Length: 399 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Histone deacetylase 8
UniProt: A5H660
Ligands: 4UI, K, ZN
Pockets: 2 · best druggability 0.37

Structure

x-ray diffraction · 1 distinct chain · 43% helix, 13% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Histone deacetylase 8	protein	399	43% helix, 13% strand	A5H660

Ligands and binding sites

4UI · 5-[[(2R)-7-fluoranyl-2-phenyl-2,3-dihydrothieno[3,2-b]indol-4-yl]methyl]-N-oxidanyl-thiophene-2-carboxamide · ligand · chains A
K · Potassium ion · metal · 2 copies · chains A
ZN · Zinc ion · metal · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	57	0.37	0.79	18	4UI
2	69	0.32	0.75	20	empty

Compared structures

7P2S · Crystal structure of Schistosoma mansoni HDAC8 in complex with a tricyclic… · the same entry in another collection · chain A against A, TM-score 1.00

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt A5H660
Elsewhere: RCSB PDB 7P2S · PDBe 7P2S · UniProt A5H660

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