MolNFT v1 · #58959 · protein
SPERMINE/SPERMIDINE N1-acetyltransferase from mouse: crystal structure of a ternary complex reveals solvent-mediated spermine binding
3BJ7 · Diamine acetyltransferase 1: “SPERMINE/SPERMIDINE N1-acetyltransferase from mouse: crystal structure of a ternary complex reveals…”. X-ray diffraction, 1 ligand (COA), 4 pockets (best druggability 0.82). MolNFT v1 #58959 on…
- PDB
- 3BJ7
- Type
- protein
- Length
- 646 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Diamine acetyltransferase 1
- EC
- 2.3.1.57
- UniProt
- P48026
- Ligands
- COA
- Pockets
- 4 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Diamine acetyltransferase 1 (EC 2.3.1.57) | protein | 162 | 41% helix, 28% strand | P48026 |
| B, D | Diamine acetyltransferase 1 (EC 2.3.1.57) | protein | 161 | 39% helix, 29% strand | P48026 |
Ligands and binding sites
- COA · 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
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 990 | 0.82 | 0.83 | 96 | COA |
| 2 | 1159 | 0.82 | 0.82 | 92 | COA |
| 3 | 158 | 0.52 | 0.79 | 19 | empty |
| 4 | 146 | 0.50 | 0.78 | 18 | empty |
Interfaces
2 interfaces between chains.
- C–D · 3520 Ų buried · 49 hydrogen bonds · protein-protein
- A–B · 3415 Ų buried · 41 hydrogen bonds · protein-protein
Compared structures
- 3BJ7 · Spermine/spermidine N1-acetyltransferase from mouse: Crystal structure of a ternary… · the same entry in another collection · chain A against A, TM-score 1.00
- P48026 · AlphaFold monomer V2.0 prediction for diamine acetyltransferase 1 (P48026) · a predicted model of the same protein · chain B against A, TM-score 0.96
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 P48026
- Elsewhere: RCSB PDB 3BJ7 · PDBe 3BJ7 · UniProt P48026
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