MolNFT v1 · #161554 · protein
Time resolved structural analysis of the full turnover of an enzyme - 9024 ms
6QI0 · Fluoroacetate dehalogenase: “Time resolved structural analysis of the full turnover of an enzyme - 9024 ms”. X-ray diffraction, 3 ligands (FAH, GOA, CA), 2 pockets (best druggability 0.59). MolNFT v1 #161554 on GenesisL1: 3D…
- PDB
- 6QI0
- Type
- protein
- Length
- 587 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Fluoroacetate dehalogenase
- EC
- 3.8.1.3
- UniProt
- Q6NAM1
- Ligands
- FAH, GOA, CA
- Pockets
- 2 · best druggability 0.59
Structure
x-ray diffraction · 2 distinct chains · 48% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Fluoroacetate dehalogenase (EC 3.8.1.3) | protein | 297 | 48% helix, 16% strand | Q6NAM1 |
| B | Fluoroacetate dehalogenase (EC 3.8.1.3) | protein | 290 | 47% helix, 17% strand | Q6NAM1 |
Ligands and binding sites
- FAH · fluoroacetic acid · ligand · chains A
- GOA · Glycolic acid · ligand · chains B
- CA · Calcium ion · metal · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 316 | 0.59 | 0.77 | 39 | GOA |
| 2 | 135 | 0.42 | 0.75 | 26 | empty |
Interfaces
1 interface between chains.
- A–B · 1160 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 6QI0 · Time resolved structural analysis of the full turnover of an enzyme - 9024 ms · the same entry in another collection · chain A against A, TM-score 1.00
- Q6NAM1 · AlphaFold monomer V2.0 prediction for fluoroacetate dehalogenase (Q6NAM1) · a predicted model of the same protein · chain B 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 Q6NAM1
- Elsewhere: RCSB PDB 6QI0 · PDBe 6QI0 · UniProt Q6NAM1
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