MolNFT v1 · #30924 · protein
Crystal structure of acetyltransferase of gnat family from enterococcus faecalis V583
2AE6 · Acetyltransferase, gnat family: “Crystal structure of acetyltransferase of gnat family from enterococcus faecalis V583”. X-ray diffraction, 1 ligand (MG), 7 pockets (best druggability 0.59). MolNFT v1 #30924 on GenesisL1: 3D…
- PDB
- 2AE6
- Type
- protein
- Length
- 584 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetyltransferase, gnat family
- EC
- 2.3.-.-
- UniProt
- Q839D1
- Ligands
- MG
- Pockets
- 7 · best druggability 0.59
Structure
x-ray diffraction · 4 distinct chains · 32% helix, 40% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetyltransferase, gnat family (EC 2.3.-.-) | protein | 148 | 32% helix, 40% strand | Q839D1 |
| B | Acetyltransferase, gnat family (EC 2.3.-.-) | protein | 147 | 34% helix, 40% strand | Q839D1 |
| C | Acetyltransferase, gnat family (EC 2.3.-.-) | protein | 145 | 30% helix, 41% strand | Q839D1 |
| D | Acetyltransferase, gnat family (EC 2.3.-.-) | protein | 144 | 31% helix, 39% strand | Q839D1 |
Ligands and binding sites
- MG · Magnesium ion · metal · 2 copies · chains A, B
- EOH · Ethanol · additive · 3 copies · chains C, D
- GOL · Glycerol · additive · 2 copies · chains B, C, A, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 410 | 0.59 | 0.75 | 51 | EOH |
| 2 | 234 | 0.52 | 0.76 | 32 | empty |
| 3 | 217 | 0.52 | 0.76 | 37 | empty |
| 4 | 255 | 0.50 | 0.74 | 29 | EOH |
| 5 | 185 | 0.45 | 0.74 | 26 | empty |
Interfaces
5 interfaces between chains.
- B–C · 1003 Ų buried · 18 hydrogen bonds · protein-protein
- A–D · 961 Ų buried · 17 hydrogen bonds · protein-protein
- A–C · 471 Ų buried · 2 hydrogen bonds · protein-protein
- C–D · 156 Ų buried · 2 hydrogen bonds · protein-protein
- A–B · 155 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 14 modified (engineered).
Compared structures
- 2AE6 · Crystal Structure of Acetyltransferase of GNAT family from Enterococcus faecalis V583 · 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 Q839D1
- Elsewhere: RCSB PDB 2AE6 · PDBe 2AE6 · UniProt Q839D1
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