MolNFT v1 · #88498 · protein
Human HSP90 alpha N-terminal domain in complex with an aminotriazoloquinazoline inhibitor
4CWS · Heat shock protein HSP 90-alpha: “Human HSP90 alpha N-terminal domain in complex with an aminotriazoloquinazoline inhibitor”. X-ray diffraction, 1 ligand (G3R), 1 pocket (best druggability 0.69). MolNFT v1 #88498 on GenesisL1: 3D…
- PDB
- 4CWS
- Type
- protein
- Length
- 207 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
- G3R
- 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 | 207 | 44% helix, 23% strand | P07900 |
Ligands and binding sites
- G3R · 2-{[2-amino-5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino}ethanol · ligand · 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 | 306 | 0.69 | 0.83 | 39 | G3R |
Compared structures
- 4CWS · Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor · 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 4CWS · PDBe 4CWS · UniProt P07900
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