MolNFT v1 · #118731 · protein
T502A mutant of choline tma-lyase
5FAW · Choline trimethylamine-lyase: “T502A mutant of choline tma-lyase”. X-ray diffraction, 2 ligands (CHT, NA), 14 pockets (best druggability 0.84). MolNFT v1 #118731 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5FAW
- Type
- protein
- Length
- 1,609 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Choline trimethylamine-lyase
- EC
- 4.3.99.4
- UniProt
- Q30W70
- Ligands
- CHT, NA
- Pockets
- 14 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 51% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Choline trimethylamine-lyase (EC 4.3.99.4) | protein | 803 | 52% helix, 9% strand | Q30W70 |
| B | Choline trimethylamine-lyase (EC 4.3.99.4) | protein | 806 | 51% helix, 9% strand | Q30W70 |
Ligands and binding sites
- CHT · Choline ion · ligand · 2 copies · chains A, B
- NA · Sodium ion · metal · 2 copies · chains A
- MLI · Malonate ion · additive · 6 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 458 | 0.84 | 0.91 | 60 | NA |
| 2 | 320 | 0.63 | 0.79 | 36 | MLI |
| 3 | 220 | 0.62 | 0.81 | 39 | empty |
| 4 | 194 | 0.59 | 0.81 | 31 | empty |
| 5 | 109 | 0.45 | 0.79 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 1138 Ų buried · 15 hydrogen bonds · protein-protein
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 Q30W70
- Elsewhere: RCSB PDB 5FAW · PDBe 5FAW · UniProt Q30W70
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