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Crystal structure of meta-AAC0038, an environmental aminoglycoside resistance enzyme, mutant H168A in abortive complex with sisomicin- CoA
Analyse Crystal structure of meta-AAC0038, an environmental aminoglycoside resistance… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6MN2
- Type
- protein
- Length
- 519 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, SIS, CL, SO4
- Pockets
- 5 · best druggability 0.71
Structure
x-ray diffraction · 2 distinct chains · 36% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aminoglycoside N(3)-acetyltransferase (EC 2.3.1.81) | protein | 260 | 37% helix, 22% strand | A0A059X981 |
| B | Aminoglycoside N(3)-acetyltransferase (EC 2.3.1.81) | protein | 259 | 35% helix, 22% strand | A0A059X981 |
Ligands and binding sites
- COA · Coenzyme A · ligand · 2 copies · chains A, B
- SIS · (1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · 3 copies · chains A
- SO4 · Sulfate ion · ion · chains B
- PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 484 | 0.71 | 0.81 | 56 | empty |
| 2 | 324 | 0.65 | 0.80 | 45 | SIS |
| 3 | 369 | 0.64 | 0.79 | 43 | SIS |
| 4 | 171 | 0.64 | 0.85 | 30 | empty |
| 5 | 137 | 0.43 | 0.76 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 1040 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
- 6MN2 · 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 6MN2 · PDBe 6MN2 · UniProt A0A059X981
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