MolNFT v1 · #179745 · protein
Crystal structure of meta-AAC0038, an environmental aminoglycoside resistance enzyme, mutant H168A in complex with apramycin and CoA
7KES · Aminoglycoside N(3)-acetyltransferase: “Crystal structure of meta-AAC0038, an environmental aminoglycoside resistance enzyme, mutant H168A in complex…”. X-ray diffraction, 3 ligands (COA, AM2, CL), 4 pockets (best druggability…
- PDB
- 7KES
- Type
- protein
- Length
- 520 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aminoglycoside N(3)-acetyltransferase
- EC
- 2.3.1.81
- UniProt
- A0A059X981
- Ligands
- COA, AM2, CL
- Pockets
- 4 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Aminoglycoside N(3)-acetyltransferase (EC 2.3.1.81) | protein | 260 | 39% helix, 22% strand | A0A059X981 |
Ligands and binding sites
- COA · Coenzyme A · ligand · 2 copies · chains A, B
- AM2 · Apramycin · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · chains A
- GOL · Glycerol · additive · 4 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 840 | 0.75 | 0.79 | 86 | COA |
| 2 | 392 | 0.64 | 0.79 | 45 | AM2 |
| 3 | 363 | 0.63 | 0.78 | 44 | CL |
| 4 | 138 | 0.45 | 0.77 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 1042 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
- 7KES · Crystal structure of meta-AAC0038, an environmental aminoglycoside resistance enzyme… · 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 A0A059X981
- Elsewhere: RCSB PDB 7KES · PDBe 7KES · UniProt A0A059X981
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