MolNFT v1 · #161644 · protein
Crystal structure of the fluoroacetate dehalogenase RPA1163 - TYR219PHE - chloroacetate soaked 2HR
6QKU: “Crystal structure of the fluoroacetate dehalogenase RPA1163 - TYR219PHE - chloroacetate soaked 2HR”. X-ray diffraction, 3 ligands (R3W, GOA, CL), 3 pockets (best druggability 0.47). MolNFT v1 #161644 on GenesisL1: 3D structure…
- PDB
- 6QKU
- Type
- protein
- Length
- 594 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Fluoroacetate dehalogenase
- UniProt
- A0A2R4GQN1
- Ligands
- R3W, GOA, CL
- Pockets
- 3 · best druggability 0.47
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Fluoroacetate dehalogenase | protein | 297 | 45% helix, 16% strand | A0A2R4GQN1 |
| B | Fluoroacetate dehalogenase | protein | 297 | 46% helix, 16% strand | A0A2R4GQN1 |
Ligands and binding sites
- R3W · chloroacetic acid · ligand · 2 copies · chains A
- GOA · Glycolic acid · ligand · chains A
- CL · Chloride ion · ion · 2 copies · chains 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, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 175 | 0.47 | 0.76 | 26 | empty |
| 2 | 110 | 0.46 | 0.79 | 25 | empty |
| 3 | 52 | 0.41 | 0.82 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 1161 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 6QKU · Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - Tyr219Phe - Chloroacetate… · the same entry in another collection · 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 A0A2R4GQN1
- Elsewhere: RCSB PDB 6QKU · PDBe 6QKU · UniProt A0A2R4GQN1
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.