Research workbench
Structure of human HDAC2 in complex with an ethyl ketone inhibitor containing a spiro-bicyclic group (compound 22)
Analyse Structure of human HDAC2 in complex with an ethyl ketone inhibitor containing a… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7JS8
- Type
- protein
- Length
- 1,099 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Histone deacetylase 2
- EC
- 3.5.1.98
- UniProt
- Q92769
- Ligands
- VJV, CA, ZN, SO4
- Pockets
- 5 · best druggability 0.73
Structure
x-ray diffraction · 3 distinct chains · 40% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Histone deacetylase 2 (EC 3.5.1.98) | protein | 368 | 40% helix, 13% strand | Q92769 |
| B | Histone deacetylase 2 (EC 3.5.1.98) | protein | 365 | 41% helix, 13% strand | Q92769 |
| C | Histone deacetylase 2 (EC 3.5.1.98) | protein | 366 | 40% helix, 13% strand | Q92769 |
Ligands and binding sites
- VJV · (1S)-N-{(1S)-7,7-dihydroxy-1-[4-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]nonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide · ligand · 3 copies · chains A, B, C
- CA · Calcium ion · metal · 6 copies · chains A, B, C
- ZN · Zinc ion · metal · 3 copies · chains A, B, C
- SO4 · Sulfate ion · ion · 10 copies · chains A, B, C
- PEG · Di(hydroxyethyl)ether · additive · 7 copies · chains A, B, C
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 | 733 | 0.73 | 0.78 | 63 | SO4 |
| 2 | 550 | 0.65 | 0.76 | 55 | empty |
| 3 | 149 | 0.50 | 0.79 | 21 | SO4 |
| 4 | 50 | 0.42 | 0.83 | 19 | VJV |
| 5 | 53 | 0.26 | 0.73 | 15 | empty |
Interfaces
3 interfaces between chains.
- A–C · 645 Ų buried · 11 hydrogen bonds · protein-protein
- A–B · 533 Ų buried · 12 hydrogen bonds · protein-protein
- B–C · 363 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 7JS8 · Structure of human HDAC2 in complex with an ethyl ketone inhibitor containing a… · the same entry in another collection · chain A against A, TM-score 1.00
- Q92769 · AlphaFold monomer V2.0 prediction for histone deacetylase 2 (Q92769) · a predicted model of the same protein · chain B 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 Q92769
- Elsewhere: RCSB PDB 7JS8 · PDBe 7JS8 · UniProt Q92769
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