MolNFT v1 · #185570 · protein

Crystal structure of trypanosoma cruzi histone deacetylase DAC2 complexed with quisinostat

7Q1B: “Crystal structure of trypanosoma cruzi histone deacetylase DAC2 complexed with quisinostat”. X-ray diffraction, 3 ligands (GOK, K, ZN), 2 pockets (best druggability 0.66). MolNFT v1 #185570 on GenesisL1: 3D structure, binding sites…

PDB: 7Q1B
Type: protein
Length: 402 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Histone deacetylase DAC2
Ligands: GOK, K, ZN
Pockets: 2 · best druggability 0.66

Structure

x-ray diffraction · 1 distinct chain · 38% helix, 14% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Histone deacetylase DAC2	protein	402	38% helix, 14% strand	—

Ligands and binding sites

GOK · 2-[4-[[(1-methylindol-3-yl) methylamino]methyl]piperidin-1-yl]-~{N}-oxidanyl-pyrimidine-5-carboxamide · ligand · chains A
K · Potassium ion · metal · 2 copies · chains A
ZN · Zinc ion · metal · chains A
GOL · Glycerol · additive · 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, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	123	0.66	0.89	34	ZN, GOK
2	72	0.35	0.76	20	GOL

Compared structures

7Q1B · Crystal structure of Trypanosoma cruzi histone deacetylase DAC2 complexed with Quisinostat · 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
Elsewhere: RCSB PDB 7Q1B · PDBe 7Q1B

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