MolNFT v1 · #58360 · protein
Crystal structure of the fluoroacetate dehalogenase D104 mutant from burkholderia sp. FA1 in complex with fluoroacetate
3B12: “Crystal structure of the fluoroacetate dehalogenase D104 mutant from burkholderia sp. FA1 in complex with…”. X-ray diffraction, 2 ligands (FAH, MG), 3 pockets (best druggability 0.64). MolNFT v1 #58360 on GenesisL1: 3D structure…
- PDB
- 3B12
- Type
- protein
- Length
- 588 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Fluoroacetate dehalogenase
- EC
- 3.8.1.3
- UniProt
- Q1JU72
- Ligands
- FAH, MG
- Pockets
- 3 · best druggability 0.64
Structure
x-ray diffraction · 1 distinct chain · 50% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Fluoroacetate dehalogenase (EC 3.8.1.3) | protein | 294 | 50% helix, 17% strand | Q1JU72 |
Ligands and binding sites
- FAH · fluoroacetic acid · ligand · 3 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 55 | 0.64 | 0.94 | 19 | FAH |
| 2 | 63 | 0.27 | 0.73 | 19 | empty |
| 3 | 53 | 0.24 | 0.71 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 1159 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 3B12 · Crystal Structure of the Fluoroacetate Dehalogenase D104 mutant from Burkholderia sp. FA1… · the same entry in another collection · chain A against A, TM-score 1.00
- Q1JU72 · AlphaFold monomer V2.0 prediction for fluoroacetate dehalogenase (Q1JU72) · 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 Q1JU72
- Elsewhere: RCSB PDB 3B12 · PDBe 3B12 · UniProt Q1JU72
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.