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Structural characterization of 5-aryl-4-(5-substituted-2-4- dihydroxyphenyl)-1,2,3-thiadiazole HSP90 inhibitors.

Analyse Structural characterization of 5-aryl-4-(5-substituted-2-4… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 2YI0
Type: protein
Length: 209 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Heat shock protein HSP 90-alpha
UniProt: P07900
Ligands: YI0, MG
Pockets: 1 · best druggability 0.60

Structure

x-ray diffraction · 1 distinct chain · 43% helix, 23% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Heat shock protein HSP 90-alpha	protein	209	43% helix, 23% strand	P07900

Ligands and binding sites

YI0 · 4-chloro-6-[5-(4-methoxyphenyl)-1,2,3-thiadiazol-4-yl]benzene-1,3-diol · ligand · chains A
MG · Magnesium ion · metal · chains A

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

Pockets

1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	165	0.60	0.83	26	YI0

Compared structures

2YI0 · Structural characterization of 5-Aryl-4-(5-substituted-2-4… · 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 P07900
Elsewhere: RCSB PDB 2YI0 · PDBe 2YI0 · UniProt P07900

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