MolNFT v1 · #72175 · protein
Crystal structure of BA2930 mutant (H183G) in complex with accoa
3N0M · Aminoglycoside N3-acetyltransferase: “Crystal structure of BA2930 mutant (H183G) in complex with accoa”. X-ray diffraction, 2 ligands (ACO, CL), 4 pockets (best druggability 0.81). MolNFT v1 #72175 on GenesisL1: 3D structure…
- PDB
- 3N0M
- Type
- protein
- Length
- 530 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aminoglycoside N3-acetyltransferase
- EC
- 2.3.1.81
- UniProt
- Q81P86
- Ligands
- ACO, CL
- Pockets
- 4 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aminoglycoside N3-acetyltransferase (EC 2.3.1.81) | protein | 266 | 39% helix, 21% strand | Q81P86 |
| B | Aminoglycoside N3-acetyltransferase (EC 2.3.1.81) | protein | 264 | 40% helix, 21% strand | Q81P86 |
Ligands and binding sites
- ACO · Acetyl coenzyme *A · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 880 | 0.81 | 0.83 | 106 | ACO |
| 2 | 304 | 0.68 | 0.83 | 39 | empty |
| 3 | 104 | 0.41 | 0.77 | 19 | empty |
| 4 | 50 | 0.26 | 0.74 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 1438 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 18 modified (engineered).
Compared structures
- 3N0M · Crystal structure of BA2930 mutant (H183G) in complex with AcCoA · 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 Q81P86
- Elsewhere: RCSB PDB 3N0M · PDBe 3N0M · UniProt Q81P86
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