MolNFT v1 · #54615 · protein
Crystal structure of mache-Y337A-TZ2PA6 anti complex (10 mth)
2XUH · Acetylcholinesterase: “Crystal structure of mache-Y337A-TZ2PA6 anti complex (10 mth)”. X-ray diffraction, 1 ligand (TZ4), 13 pockets (best druggability 0.81). MolNFT v1 #54615 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 2XUH
- Type
- protein
- Length
- 1,070 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetylcholinesterase
- EC
- 3.1.1.7
- UniProt
- P21836
- Ligands
- TZ4
- Pockets
- 13 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetylcholinesterase (EC 3.1.1.7) | protein | 537 | 38% helix, 18% strand | P21836 |
| B | Acetylcholinesterase (EC 3.1.1.7) | protein | 533 | 38% helix, 18% strand | P21836 |
Ligands and binding sites
- TZ4 · 3,8-diamino-6-phenyl-5-[6-[1-[2-[(1,2,3,4-tetrahydro-9-acridinyl)amino]ethyl]-1H-1,2,3-triazol-4-yl]hexyl]-phenanthridinium · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 337 | 0.81 | 0.91 | 40 | TZ4 |
| 2 | 359 | 0.80 | 0.89 | 42 | TZ4 |
| 3 | 159 | 0.65 | 0.86 | 20 | empty |
| 4 | 177 | 0.57 | 0.81 | 18 | empty |
| 5 | 165 | 0.56 | 0.81 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 1020 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide (disulfide).
Compared structures
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 P21836
- Elsewhere: RCSB PDB 2XUH · PDBe 2XUH · UniProt P21836
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