MolNFT v1 · #161646 · protein
Crystal structure of the fluoroacetate dehalogenase RPA1163 - TYR219PHE - fluoroacetate soaked 2HR
6QKW: “Crystal structure of the fluoroacetate dehalogenase RPA1163 - TYR219PHE - fluoroacetate soaked 2HR”. X-ray diffraction, 3 ligands (FAH, GOA, CL), 3 pockets (best druggability 0.73). MolNFT v1 #161646 on GenesisL1: 3D structure…
- PDB
- 6QKW
- Type
- protein
- Length
- 595 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Fluoroacetate dehalogenase
- UniProt
- A0A2R4GQN1
- Ligands
- FAH, GOA, CL
- Pockets
- 3 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Fluoroacetate dehalogenase | protein | 298 | 45% helix, 16% strand | A0A2R4GQN1 |
| B | Fluoroacetate dehalogenase | protein | 297 | 45% helix, 16% strand | A0A2R4GQN1 |
Ligands and binding sites
- FAH · fluoroacetic acid · ligand · 2 copies · chains B
- GOA · Glycolic acid · ligand · chains B
- CL · Chloride ion · ion · chains A
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 | 116 | 0.73 | 0.93 | 19 | FAH, GOA |
| 2 | 150 | 0.45 | 0.76 | 25 | empty |
| 3 | 74 | 0.34 | 0.76 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 1163 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 6QKW · Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - Tyr219Phe - Fluoroacetate… · 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 6QKW · PDBe 6QKW · UniProt A0A2R4GQN1
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