MolNFT v1 · #49163 · protein
HSP90 complexed with A143571 and A516383
2QFO · Heat shock protein HSP 90-alpha: “HSP90 complexed with A143571 and A516383”. X-ray diffraction, 2 ligands (A13, A51), 2 pockets (best druggability 0.65). MolNFT v1 #49163 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 2QFO
- Type
- protein
- Length
- 414 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
- A13, A51
- Pockets
- 2 · best druggability 0.65
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Heat shock protein HSP 90-alpha | protein | 207 | 43% helix, 23% strand | P07900 |
Ligands and binding sites
- A13 · 4-methyl-6-(trifluoromethyl)pyrimidin-2-amine · ligand · chains A
- A51 · (3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H)-one · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 279 | 0.65 | 0.81 | 33 | A13, A51 |
| 2 | 182 | 0.63 | 0.84 | 27 | empty |
Compared structures
- 2QFO · HSP90 complexed with A143571 and A516383 · 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 2QFO · PDBe 2QFO · UniProt P07900
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