MolNFT v1 · #77243 · protein

Discovery of a macrocyclic O-aminobenzamide HSP90 inhibitor with heterocyclic tether that shows extended biomarker activity and in vivo efficacy in a mouse xenograft model.

3R92 · Heat shock protein HSP 90-alpha: “Discovery of a macrocyclic O-aminobenzamide HSP90 inhibitor with heterocyclic tether that shows extended…”. X-ray diffraction, 1 ligand (06J), 1 pocket (best druggability 0.69). MolNFT v1 #77243 on…

PDB: 3R92
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: 06J
Pockets: 1 · best druggability 0.69

Structure

x-ray diffraction · 1 distinct chain · 46% helix, 23% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Heat shock protein HSP 90-alpha	protein	208	46% helix, 23% strand	P07900

Ligands and binding sites

06J · (3aR)-13,13,16-trimethyl-15-oxo-1,2,3,3a,4,5,12,14,15,17,18,19-dodecahydro-13H-10,6-(metheno)pyrrolo[2',1':3,4][1,4,9]triazacyclotetradecino[9,8-a]indole-7-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	337	0.69	0.82	38	06J

Compared structures

3R92 · Discovery of a macrocyclic o-aminobenzamide Hsp90 inhibitor with heterocyclic tether that… · 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 3R92 · PDBe 3R92 · UniProt P07900

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