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

Analyse Discovery of novel oxazepine and diazepine carboxamides as two new classes of… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4XIR
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: 40X
Pockets: 1 · best druggability 0.72

Structure

x-ray diffraction · 1 distinct chain · 46% helix, 24% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Heat shock protein HSP 90-alpha	protein	208	46% helix, 24% strand	P07900

Ligands and binding sites

40X · (6S)-2-chloro-8,11,11-trimethyl-9-oxo-6-propyl-6,7,9,10,11,12-hexahydroindolo[2,1-d][1,5]benzoxazepine-3-carboxamide · ligand · chains A
GOL · Glycerol · additive · 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	303	0.72	0.85	33	40X, GOL

Compared structures

4XIR · 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 4XIR · PDBe 4XIR · UniProt P07900

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