MolNFT v1 · #67419 · protein
Crystal structure of BA2930 in complex with CoA
3IJW · Aminoglycoside N3-acetyltransferase: “Crystal structure of BA2930 in complex with CoA”. X-ray diffraction, 3 ligands (ACO, MG, CL), 5 pockets (best druggability 0.74). MolNFT v1 #67419 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3IJW
- Type
- protein
- Length
- 529 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aminoglycoside N3-acetyltransferase
- UniProt
- Q81P86
- Ligands
- ACO, MG, CL
- Pockets
- 5 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aminoglycoside N3-acetyltransferase | protein | 265 | 39% helix, 22% strand | Q81P86 |
| B | Aminoglycoside N3-acetyltransferase | protein | 264 | 39% helix, 22% strand | Q81P86 |
Ligands and binding sites
- ACO · Acetyl coenzyme *A · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · chains A, B
- CL · Chloride ion · ion · 3 copies · chains A
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 | 661 | 0.74 | 0.80 | 66 | empty |
| 2 | 511 | 0.72 | 0.81 | 41 | empty |
| 3 | 368 | 0.67 | 0.81 | 51 | empty |
| 4 | 114 | 0.41 | 0.76 | 19 | empty |
| 5 | 50 | 0.26 | 0.73 | 12 | MG |
Interfaces
1 interface between chains.
- A–B · 1501 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 18 modified (engineered).
Compared structures
- 3IJW · Crystal structure of BA2930 in complex with CoA · 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 3IJW · PDBe 3IJW · UniProt Q81P86
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