Research workbench
HSP90 N-terminal domain in complex with (1R)-2-(5-chloro-2,4- dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide
Analyse HSP90 N-terminal domain in complex with (1R)-2-(5-chloro-2,4… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3K98
- Type
- protein
- Length
- 436 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
- 1RC, PO4
- Pockets
- 5 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Heat shock protein HSP 90-alpha | protein | 215 | 39% helix, 25% strand | P07900 |
| B | Heat shock protein HSP 90-alpha | protein | 221 | 42% helix, 24% strand | P07900 |
Ligands and binding sites
- 1RC · (1R)-2-[(5-chloro-2,4-dihydroxyphenyl)carbonyl]-N-ethyl-2,3-dihydro-1H-isoindole-1-carboxamide · ligand · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1010 | 0.78 | 0.80 | 79 | empty |
| 2 | 254 | 0.60 | 0.79 | 30 | 1RC |
| 3 | 247 | 0.57 | 0.78 | 33 | 1RC |
| 4 | 87 | 0.33 | 0.74 | 16 | empty |
| 5 | 53 | 0.24 | 0.72 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 1385 Ų buried · 23 hydrogen bonds · protein-protein
Compared structures
- 3K98 · HSP90 N-terminal domain in complex with (1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoi… · 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 3K98 · PDBe 3K98 · UniProt P07900
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