MolNFT v1 · #78874 · protein
A new N-acetyltransferase fold in the structure and mechanism of the phosphonate biosynthetic enzyme frbf
3SMA: “A new N-acetyltransferase fold in the structure and mechanism of the phosphonate biosynthetic enzyme frbf”. X-ray diffraction, 1 ligand (ACO), 12 pockets (best druggability 0.67). MolNFT v1 #78874 on GenesisL1: 3D structure, binding…
- PDB
- 3SMA
- Type
- protein
- Length
- 1,057 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Frbf
- UniProt
- Q0ZQ43
- Ligands
- ACO
- Pockets
- 12 · best druggability 0.67
Structure
x-ray diffraction · 4 distinct chains · 35% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Frbf | protein | 263 | 35% helix, 22% strand | Q0ZQ43 |
| B | Frbf | protein | 268 | 35% helix, 22% strand | Q0ZQ43 |
| C | Frbf | protein | 262 | 36% helix, 23% strand | Q0ZQ43 |
| D | Frbf | protein | 264 | 35% helix, 22% strand | Q0ZQ43 |
Ligands and binding sites
- ACO · Acetyl coenzyme *A · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 552 | 0.67 | 0.77 | 52 | empty |
| 2 | 165 | 0.60 | 0.83 | 24 | empty |
| 3 | 277 | 0.59 | 0.78 | 51 | empty |
| 4 | 273 | 0.52 | 0.75 | 36 | empty |
| 5 | 292 | 0.52 | 0.74 | 39 | empty |
Interfaces
4 interfaces between chains.
- A–B · 1648 Ų buried · 17 hydrogen bonds · protein-protein
- A–D · 686 Ų buried · 15 hydrogen bonds · protein-protein
- A–C · 341 Ų buried · 6 hydrogen bonds · protein-protein
- B–C · 12 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 3SMA · A new N-acetyltransferase fold in the structure and mechanism of the phosphonate… · 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 Q0ZQ43
- Elsewhere: RCSB PDB 3SMA · PDBe 3SMA · UniProt Q0ZQ43
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