MolNFT v1 · #51609 · protein

4,5 diaryl isoxazole HSP90 chaperone inhibitors: potential therapeutic agents for the treatment of cancer

2VCI · Heat shock protein HSP 90-alpha: “4,5 diaryl isoxazole HSP90 chaperone inhibitors: potential therapeutic agents for the treatment of cancer”. X-ray diffraction, 1 ligand (2GJ), 1 pocket (best druggability 0.60). MolNFT v1 #51609 on…

PDB: 2VCI
Type: protein
Length: 208 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: 2GJ
Pockets: 1 · best druggability 0.60

Structure

x-ray diffraction · 1 distinct chain · 44% helix, 23% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Heat shock protein HSP 90-alpha	protein	208	44% helix, 23% strand	P07900

Ligands and binding sites

2GJ · 5-[2,4-dihydroxy-5-(1-methylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide · ligand · 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	173	0.60	0.82	25	2GJ

Compared structures

2VCI · 4,5 Diaryl Isoxazole Hsp90 Chaperone Inhibitors: Potential Therapeutic Agents for the… · 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 2VCI · PDBe 2VCI · UniProt P07900

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