Research workbench
Dynamic undocking and the quasi-bound state as tools for drug design
Analyse Dynamic undocking and the quasi-bound state as tools for drug design in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5FNC
- Type
- protein
- Length
- 208 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Heat shock protein, HSP90-alpha
- UniProt
- P07900
- Ligands
- IEE, SO4
- Pockets
- 1 · best druggability 0.69
Structure
x-ray diffraction · 1 distinct chain · 46% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Heat shock protein, HSP90-alpha | protein | 208 | 46% helix, 23% strand | P07900 |
Ligands and binding sites
- IEE · 6-chloro-4-N-[(4-methylphenyl)methyl]pyrimidine- 2,4-diamine · ligand · chains A
- SO4 · Sulfate ion · ion · 3 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.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 294 | 0.69 | 0.83 | 34 | IEE, SO4 |
Compared structures
- 5FNC · Dynamic Undocking and the Quasi-Bound State as tools for Drug Design · 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 5FNC · PDBe 5FNC · UniProt P07900
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