MolNFT v1 · #77073 · protein
Crystal structure of the fluoroacetate dehalogenase RPA1163 - WT/APO
3R3U: “Crystal structure of the fluoroacetate dehalogenase RPA1163 - WT/APO”. X-ray diffraction, 2 ligands (NI, CL), 13 pockets (best druggability 0.75). MolNFT v1 #77073 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3R3U
- Type
- protein
- Length
- 1,195 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Fluoroacetate dehalogenase
- EC
- 3.8.1.3
- UniProt
- Q6NAM1
- Ligands
- NI, CL
- Pockets
- 13 · best druggability 0.75
Structure
x-ray diffraction · 4 distinct chains · 46% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Fluoroacetate dehalogenase (EC 3.8.1.3) | protein | 304 | 46% helix, 16% strand | Q6NAM1 |
| B | Fluoroacetate dehalogenase (EC 3.8.1.3) | protein | 294 | 45% helix, 17% strand | Q6NAM1 |
| C | Fluoroacetate dehalogenase (EC 3.8.1.3) | protein | 301 | 47% helix, 16% strand | Q6NAM1 |
| D | Fluoroacetate dehalogenase (EC 3.8.1.3) | protein | 296 | 47% helix, 17% strand | Q6NAM1 |
Ligands and binding sites
- NI · Nickel (II) ion · metal · 3 copies · chains A, B, C
- CL · Chloride ion · ion · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 713 | 0.75 | 0.80 | 77 | empty |
| 2 | 196 | 0.56 | 0.79 | 38 | empty |
| 3 | 140 | 0.51 | 0.79 | 23 | empty |
| 4 | 159 | 0.50 | 0.78 | 25 | empty |
| 5 | 78 | 0.44 | 0.81 | 15 | empty |
Interfaces
4 interfaces between chains.
- C–D · 1169 Ų buried · 9 hydrogen bonds · protein-protein
- A–B · 1164 Ų buried · 10 hydrogen bonds · protein-protein
- B–C · 442 Ų buried · 5 hydrogen bonds · protein-protein
- B–D · 428 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 3R3U · Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - WT/apo · the same entry in another collection · chain D against D, TM-score 1.00
- Q6NAM1 · AlphaFold monomer V2.0 prediction for fluoroacetate dehalogenase (Q6NAM1) · a predicted model of the same protein · chain D against A, TM-score 0.99
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 3R3U · PDBe 3R3U · UniProt Q6NAM1
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