MolNFT v1 · #101108 · protein
Correlation between chemotype-dependent binding conformations of HSP90 ALPHA/BETA and isoform selectivity
4NH7 · Heat shock protein HSP 90-alpha: “Correlation between chemotype-dependent binding conformations of HSP90 ALPHA/BETA and isoform selectivity”. X-ray diffraction, 1 ligand (E0G), 1 pocket (best druggability 0.86). MolNFT v1 #101108 on…
- PDB
- 4NH7
- Type
- protein
- Length
- 412 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
- E0G
- Pockets
- 1 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Heat shock protein HSP 90-alpha | protein | 207 | 45% helix, 23% strand | P07900 |
| B | Heat shock protein HSP 90-alpha | protein | 205 | 46% helix, 23% strand | P07900 |
Ligands and binding sites
- E0G · 4-[6,6-dimethyl-4-oxidanylidene-3-(trifluoromethyl)-5, 7-dihydroindazol-1-yl]-2-[(4-oxidanylcyclohexyl) amino]benzamide · ligand · 2 copies · chains A, B
- GOL · Glycerol · additive · 5 copies · chains A, B
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 | 935 | 0.86 | 0.88 | 103 | E0G, GOL |
Interfaces
1 interface between chains.
- A–B · 996 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 4NH7 · Correlation between chemotype-dependent binding conformations of HSP90 alpha/beta and… · 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 4NH7 · PDBe 4NH7 · UniProt P07900
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