Research workbench
HSP90 alpha N-terminal domain in complex with a tricyclic inhibitor
Analyse HSP90 alpha N-terminal domain in complex with a tricyclic inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3WHA
- Type
- protein
- Length
- 418 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
- WHA, MG
- Pockets
- 3 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Heat shock protein HSP 90-alpha | protein | 209 | 43% helix, 22% strand | P07900 |
Ligands and binding sites
- WHA · 4-{[4-amino-6-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-1,3,5-triazin-2-yl]sulfanyl}butanamide · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · chains B
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 601 | 0.71 | 0.79 | 64 | empty |
| 2 | 329 | 0.66 | 0.81 | 35 | WHA |
| 3 | 213 | 0.61 | 0.81 | 24 | WHA |
Interfaces
1 interface between chains.
- A–B · 479 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 3WHA · Hsp90 alpha N-terminal domain in complex with a tricyclic inhibitor · 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 3WHA · PDBe 3WHA · UniProt P07900
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