MolNFT v1 · #55363 · protein
Structural characterization of 5-aryl-4-(5-substituted-2-4- dihydroxyphenyl)-1,2,3-thiadiazole HSP90 inhibitors.
2YI7 · Heat shock protein HSP 90-alpha: “Structural characterization of 5-aryl-4-(5-substituted-2-4- dihydroxyphenyl)-1,2,3-thiadiazole HSP90…”. X-ray diffraction, 2 ligands (BZ8, MG), 1 pocket (best druggability 0.58). MolNFT v1 #55363 on…
- PDB
- 2YI7
- Type
- protein
- Length
- 209 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
- BZ8, MG
- Pockets
- 1 · best druggability 0.58
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 | 209 | 44% helix, 23% strand | P07900 |
Ligands and binding sites
- BZ8 · 4-chloro-6-[5-(4-ethoxyphenyl)-1,2,3-thiadiazol-4-yl benzene-1,3-diol · 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 | 149 | 0.58 | 0.82 | 23 | BZ8 |
Compared structures
- 2YI7 · Structural characterization of 5-Aryl-4-(5-substituted-2-4… · 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 2YI7 · PDBe 2YI7 · UniProt P07900
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