MolNFT v1 · #51531 · protein
Structure of native tcache after a 9 seconds annealing to room temperature during the first 5 seconds of which laser irradiation at 266NM took place
2VA9 · Acetylcholinesterase: “Structure of native tcache after a 9 seconds annealing to room temperature during the first 5 seconds of…”. X-ray diffraction, 1 ligand (NAG), 12 pockets (best druggability 0.77). MolNFT v1 #51531 on…
- PDB
- 2VA9
- Type
- protein
- Length
- 1,060 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetylcholinesterase
- EC
- 3.1.1.7
- UniProt
- P04058
- Ligands
- NAG
- Pockets
- 12 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetylcholinesterase (EC 3.1.1.7) | protein | 528 | 38% helix, 17% strand | P04058 |
| B | Acetylcholinesterase (EC 3.1.1.7) | protein | 532 | 38% helix, 17% strand | P04058 |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 327 | 0.77 | 0.88 | 33 | empty |
| 2 | 353 | 0.76 | 0.87 | 37 | empty |
| 3 | 354 | 0.58 | 0.76 | 35 | empty |
| 4 | 344 | 0.58 | 0.76 | 33 | empty |
| 5 | 156 | 0.47 | 0.77 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 965 Ų buried · 12 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 4 glycan (disulfide, N-glycosylation).
Compared structures
- 2VA9 · Structure of native TcAChE after a 9 seconds annealing to room temperature during the… · the same entry in another collection · chain A against A, TM-score 1.00
- P04058 · AlphaFold monomer V2.0 prediction for acetylcholinesterase (P04058) · a predicted model of the same protein · 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 P04058
- Elsewhere: RCSB PDB 2VA9 · PDBe 2VA9 · UniProt P04058
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