MolNFT v1 · #109979 · protein

Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors

4XIQ · Heat shock protein HSP 90-alpha: “Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors”. X-ray diffraction, 1 ligand (40Y), 1 pocket (best druggability 0.71). MolNFT v1…

PDB: 4XIQ
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: 40Y
Pockets: 1 · best druggability 0.71

Structure

x-ray diffraction · 1 distinct chain · 45% helix, 23% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Heat shock protein HSP 90-alpha	protein	209	45% helix, 23% strand	P07900

Ligands and binding sites

40Y · 8,11,11-trimethyl-9-oxo-6,7,9,10,11,12-hexahydroindolo[2,1-d][1,5]benzoxazepine-3-carboxamide · ligand · chains A
GOL · Glycerol · additive · 2 copies · 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	311	0.71	0.84	37	40Y, GOL

Compared structures

4XIQ · Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock… · 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 4XIQ · PDBe 4XIQ · UniProt P07900

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