MolNFT v1 · #77639 · protein

Discovery of a stable macrocyclic O-aminobenzamide HSP90 inhibitor capable of significantly decreasing tumor volume in a mouse xenograft model.

3RKZ · Heat shock protein HSP 90-alpha: “Discovery of a stable macrocyclic O-aminobenzamide HSP90 inhibitor capable of significantly decreasing tumor…”. X-ray diffraction, 1 ligand (06T), 1 pocket (best druggability 0.69). MolNFT v1 #77639…

PDB: 3RKZ
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: 06T
Pockets: 1 · best druggability 0.69

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

06T · (5R,6S)-3-(L-alanyl)-5,6,15,15,18-pentamethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-12,8-(metheno)[1,5,9]triazacyclotetradecino[1,2-a]indole-9-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	310	0.69	0.83	38	06T

Compared structures

3RKZ · Discovery of a stable macrocyclic o-aminobenzamide Hsp90 inhibitor capable of… · 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 3RKZ · PDBe 3RKZ · UniProt P07900

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