MolNFT v1 · #32523 · protein
Novel, potent small molecule inhibitors of the molecular chaperone HSP90 discovered through structure-based design
2BT0 · Heat shock protein HSP90-alpha: “Novel, potent small molecule inhibitors of the molecular chaperone HSP90 discovered through structure-based…”. X-ray diffraction, 1 ligand (CT5), 4 pockets (best druggability 0.67). MolNFT v1 #32523…
- PDB
- 2BT0
- Type
- protein
- Length
- 416 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Heat shock protein HSP90-alpha
- UniProt
- P07900
- Ligands
- CT5
- Pockets
- 4 · best druggability 0.67
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Heat shock protein HSP90-alpha | protein | 208 | 43% helix, 23% strand | P07900 |
Ligands and binding sites
- CT5 · 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-pyrazol-5-yl]-6-ethylbenzene-1,3-diol · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 306 | 0.67 | 0.82 | 35 | CT5 |
| 2 | 417 | 0.61 | 0.77 | 48 | empty |
| 3 | 160 | 0.60 | 0.83 | 25 | CT5 |
| 4 | 55 | 0.28 | 0.74 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 386 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 2BT0 · Novel, potent small molecule inhibitors of the molecular chaperone Hsp90 discovered… · 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 2BT0 · PDBe 2BT0 · UniProt P07900
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