Research workbench
HSP90 alpha N-terminal domain in complex with a macrocyclic inhibitor, CH5164840
Analyse HSP90 alpha N-terminal domain in complex with a macrocyclic inhibitor, CH5164840 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3VHD
- Type
- protein
- Length
- 428 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
- VHE
- Pockets
- 2 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Heat shock protein HSP 90-alpha | protein | 213 | 38% helix, 23% strand | P07900 |
| B | Heat shock protein HSP 90-alpha | protein | 215 | 39% helix, 22% strand | P07900 |
Ligands and binding sites
- VHE · 4-amino-18,20-dimethyl-7-thia-3,5,11,15-tetraazatricyclo[15.3.1.1(2,6)]docosa-1(20),2,4,6(22),17(21),18-hexaene-10,16-dione · ligand · 2 copies · chains A, B
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 | 766 | 0.75 | 0.80 | 68 | VHE |
| 2 | 319 | 0.65 | 0.80 | 31 | VHE |
Interfaces
1 interface between chains.
- A–B · 404 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 3VHD · Hsp90 alpha N-terminal domain in complex with a macrocyclic inhibitor, CH5164840 · 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 3VHD · PDBe 3VHD · UniProt P07900
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