Research workbench
Dihydroxylphenyl amides as inhibitors of the HSP90 molecular chaperone
Analyse Dihydroxylphenyl amides as inhibitors of the HSP90 molecular chaperone in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3EKR
- Type
- protein
- Length
- 435 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
- PY9, PO4
- Pockets
- 3 · best druggability 0.66
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Heat shock protein HSP 90-alpha | protein | 217 | 42% helix, 23% strand | P07900 |
| B | Heat shock protein HSP 90-alpha | protein | 218 | 41% helix, 23% strand | P07900 |
Ligands and binding sites
- PY9 · 4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol · ligand · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 400 | 0.66 | 0.80 | 56 | PO4, PY9 |
| 2 | 266 | 0.61 | 0.80 | 29 | PY9 |
| 3 | 134 | 0.38 | 0.73 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 264 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 3EKR · Dihydroxylphenyl amides as inhibitors of the Hsp90 molecular 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 3EKR · PDBe 3EKR · UniProt P07900
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