MolNFT v1 · #186351 · protein
Room temperature structure of hache in complex with substrate analog 4K-tma
7RB5 · Acetylcholinesterase: “Room temperature structure of hache in complex with substrate analog 4K-tma”. X-ray diffraction, 1 ligand (NWA), 7 pockets (best druggability 0.74). MolNFT v1 #186351 on GenesisL1: 3D structure, binding sites…
- PDB
- 7RB5
- Type
- protein
- Length
- 540 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetylcholinesterase
- EC
- 3.1.1.7
- UniProt
- P22303
- Ligands
- NWA
- Pockets
- 7 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetylcholinesterase (EC 3.1.1.7) | protein | 540 | 37% helix, 16% strand | P22303 |
Ligands and binding sites
- NWA · 4,4-dihydroxy-N,N,N-trimethylpentan-1-aminium · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 272 | 0.74 | 0.87 | 37 | NWA |
| 2 | 370 | 0.62 | 0.77 | 34 | empty |
| 3 | 72 | 0.42 | 0.80 | 16 | empty |
| 4 | 106 | 0.41 | 0.77 | 14 | empty |
| 5 | 61 | 0.40 | 0.80 | 19 | empty |
Modifications
Observed in the structure: 3 disulfide, 1 covalent (disulfide, covalent ligand).
Compared structures
- 7RB5 · Room temperature structure of hAChE in complex with substrate analog 4K-TMA · the same entry in another collection · chain A against A, TM-score 1.00
- P22303 · AlphaFold monomer V2.0 prediction for acetylcholinesterase (P22303) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P22303
- Elsewhere: RCSB PDB 7RB5 · PDBe 7RB5 · UniProt P22303
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