MolNFT v1 · #77074 · protein
Crystal structure of the fluoroacetate dehalogenase RPA1163 - ASP110ASN/FLUOROACETATE
3R3V: “Crystal structure of the fluoroacetate dehalogenase RPA1163 - ASP110ASN/FLUOROACETATE”. X-ray diffraction, 3 ligands (FAH, CA, CL), 2 pockets (best druggability 0.61). MolNFT v1 #77074 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3R3V
- 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, CA, CL
- Pockets
- 2 · best druggability 0.61
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Fluoroacetate dehalogenase (EC 3.8.1.3) | protein | 296 | 46% helix, 17% strand | Q6NAM1 |
| B | Fluoroacetate dehalogenase (EC 3.8.1.3) | protein | 291 | 47% helix, 16% strand | Q6NAM1 |
Ligands and binding sites
- FAH · fluoroacetic acid · ligand · chains A
- CA · Calcium ion · metal · chains A
- CL · Chloride ion · ion · 4 copies · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 222 | 0.61 | 0.81 | 38 | CL |
| 2 | 163 | 0.56 | 0.81 | 28 | CL |
Interfaces
1 interface between chains.
- A–B · 1159 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 3R3V · Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - Asp110Asn/Fluoroacetate · 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 3R3V · PDBe 3R3V · UniProt Q6NAM1
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.