MolNFT v1 · #55252 · protein
HSP90 inhibitors and drugs from fragment and virtual screening
2YEJ · Heat shock protein HSP 90-alpha: “HSP90 inhibitors and drugs from fragment and virtual screening”. X-ray diffraction, 3 ligands (XQK, ZZ3, MG), 1 pocket (best druggability 0.69). MolNFT v1 #55252 on GenesisL1: 3D structure, binding…
- PDB
- 2YEJ
- 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
- XQK, ZZ3, MG
- Pockets
- 1 · best druggability 0.69
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Heat shock protein HSP 90-alpha | protein | 208 | 44% helix, 23% strand | P07900 |
Ligands and binding sites
- XQK · Methyl 5-isoxazol-5-yl-3-methyl-1H-pyrazole-4-carboxylate · ligand · chains A
- ZZ3 · 4-methyl-6-(methylsulfanyl)-1,3,5-triazin-2-amine · ligand · chains A
- MG · Magnesium ion · metal · 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 | 327 | 0.69 | 0.82 | 36 | XQK, ZZ3 |
Compared structures
- 2YEJ · HSP90 inhibitors and drugs from fragment and virtual screening · 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 2YEJ · PDBe 2YEJ · UniProt P07900
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