MolNFT v1 · #80364 · protein
Crystal structure of the N-terminal domain of an HSP90 in the presence of an the inhibitor ganetespib
3TUH · Heat shock protein HSP 90-alpha: “Crystal structure of the N-terminal domain of an HSP90 in the presence of an the inhibitor ganetespib”. X-ray diffraction, 1 ligand (TUH), 6 pockets (best druggability 0.70). MolNFT v1 #80364 on…
- PDB
- 3TUH
- Type
- protein
- Length
- 417 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
- TUH
- Pockets
- 6 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Heat shock protein HSP 90-alpha | protein | 209 | 41% helix, 23% strand | P07900 |
| B | Heat shock protein HSP 90-alpha | protein | 208 | 41% helix, 23% strand | P07900 |
Ligands and binding sites
- TUH · 5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(1-methyl-1H-indol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 288 | 0.70 | 0.84 | 33 | TUH |
| 2 | 281 | 0.68 | 0.83 | 33 | TUH |
| 3 | 190 | 0.58 | 0.81 | 27 | empty |
| 4 | 74 | 0.37 | 0.77 | 15 | empty |
| 5 | 84 | 0.35 | 0.75 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 492 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 3TUH · Crystal Structure of the N-terminal domain of an HSP90 in the presence of an the… · 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 3TUH · PDBe 3TUH · UniProt P07900
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