MolNFT v1 · #178114 · protein
Crystal structure of HST2 in complex with 2'-O-benzoyl ADP ribose
7F51 · NAD-dependent protein deacetylase HST2: “Crystal structure of HST2 in complex with 2'-O-benzoyl ADP ribose”. X-ray diffraction, 2 ligands (BA7, ZN), 2 pockets (best druggability 0.69). MolNFT v1 #178114 on GenesisL1: 3D structure…
- PDB
- 7F51
- Type
- protein
- Length
- 287 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NAD-dependent protein deacetylase HST2
- EC
- 2.3.1.286
- UniProt
- P53686
- Ligands
- BA7, ZN
- Pockets
- 2 · best druggability 0.69
Structure
x-ray diffraction · 1 distinct chain · 42% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | NAD-dependent protein deacetylase HST2 (EC 2.3.1.286) | protein | 287 | 42% helix, 17% strand | P53686 |
Ligands and binding sites
- BA7 · [(2R,3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2,4-bis(oxidanyl)oxolan-3-yl] benzoate · ligand · chains A
- ZN · Zinc ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 373 | 0.69 | 0.81 | 43 | BA7 |
| 2 | 99 | 0.38 | 0.76 | 22 | empty |
Compared structures
- 7F51 · Crystal structure of Hst2 in complex with 2'-O-Benzoyl ADP Ribose · the same entry in another collection · chain A against A, TM-score 1.00
- P53686 · AlphaFold monomer V2.0 prediction for NAD-dependent protein deacetylase HST2 (P53686) · a predicted model of the same protein · chain A against A, TM-score 0.92
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 P53686
- Elsewhere: RCSB PDB 7F51 · PDBe 7F51 · UniProt P53686
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