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Orally active 2-amino thienopyrimidine inhibitors of the HSP90 chaperone

Analyse Orally active 2-amino thienopyrimidine inhibitors of the HSP90 chaperone in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 2WI2
Type: protein
Length: 416 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Heat shock protein HSP 90-alpha
UniProt: P07900
Ligands: ZZ3
Pockets: 2 · best druggability 0.63

Structure

x-ray diffraction · 1 distinct chain · 44% helix, 24% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Heat shock protein HSP 90-alpha	protein	208	44% helix, 24% strand	P07900

Ligands and binding sites

ZZ3 · 4-methyl-6-(methylsulfanyl)-1,3,5-triazin-2-amine · ligand · 2 copies · chains A, B
DMS · Dimethyl sulfoxide · additive · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	294	0.63	0.80	32	ZZ3
2	181	0.59	0.82	25	ZZ3

Compared structures

2WI2 · Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone · 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 2WI2 · PDBe 2WI2 · UniProt P07900

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