MolNFT v1 · #118514 · protein
Crystal structure of an aminoglycoside acetyltransferase meta-AAC0020 from an uncultured soil metagenomic sample in complex with malonyl- coenzyme a
5F49: “Crystal structure of an aminoglycoside acetyltransferase meta-AAC0020 from an uncultured soil metagenomic…”. X-ray diffraction, 3 ligands (MLC, COA, MG), 6 pockets (best druggability 0.68). MolNFT v1 #118514 on GenesisL1: 3D…
- PDB
- 5F49
- Type
- protein
- Length
- 596 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aminoglycoside acetyltransferase meta-AAC0020
- UniProt
- A0A059WZ16
- Ligands
- MLC, COA, MG
- Pockets
- 6 · best druggability 0.68
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Aminoglycoside acetyltransferase meta-AAC0020 | protein | 150 | 32% helix, 33% strand | A0A059WZ16 |
| C, D | Aminoglycoside acetyltransferase meta-AAC0020 | protein | 148 | 32% helix, 34% strand | A0A059WZ16 |
Ligands and binding sites
- MLC · Malonyl-coenzyme A · ligand · 3 copies · chains B, C, D
- COA · Coenzyme A · ligand · chains A
- MG · Magnesium ion · metal · 8 copies · chains A, C, D, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 555 | 0.68 | 0.77 | 41 | MLC |
| 2 | 324 | 0.67 | 0.81 | 37 | MLC |
| 3 | 303 | 0.65 | 0.81 | 39 | COA |
| 4 | 472 | 0.65 | 0.77 | 39 | MLC |
| 5 | 259 | 0.61 | 0.80 | 23 | empty |
Interfaces
5 interfaces between chains.
- A–B · 3197 Ų buried · 60 hydrogen bonds · protein-protein
- C–D · 3171 Ų buried · 53 hydrogen bonds · protein-protein
- A–C · 246 Ų buried · 4 hydrogen bonds · protein-protein
- A–D · 208 Ų buried · 5 hydrogen bonds · protein-protein
- B–C · 202 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 5F49 · Crystal structure of an aminoglycoside acetyltransferase meta-AAC0020 from an uncultured… · 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 A0A059WZ16
- Elsewhere: RCSB PDB 5F49 · PDBe 5F49 · UniProt A0A059WZ16
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