MolNFT v1 · #82267 · protein
HSP90 alpha N-terminal domain in complex with a macrocyclic inhibitor
3VHC · Heat shock protein HSP 90-alpha: “HSP90 alpha N-terminal domain in complex with a macrocyclic inhibitor”. X-ray diffraction, 2 ligands (VHC, MG), 1 pocket (best druggability 0.63). MolNFT v1 #82267 on GenesisL1: 3D structure…
- PDB
- 3VHC
- Type
- protein
- Length
- 216 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
- VHC, MG
- Pockets
- 1 · best druggability 0.63
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Heat shock protein HSP 90-alpha | protein | 216 | 43% helix, 22% strand | P07900 |
Ligands and binding sites
- VHC · 4-amino-20,22-dimethyl-13-oxa-7-thia-3,5,17-triazatetracyclo[17.3.1.1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8(24),9,11,19,21-nonaen-18-one · 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 | 229 | 0.63 | 0.82 | 26 | VHC |
Compared structures
- 3VHC · Hsp90 alpha N-terminal domain in complex with a macrocyclic 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 3VHC · PDBe 3VHC · UniProt P07900
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