MolNFT v1 · #107909 · protein
Crystal structure of the tetrachloroethene reductive dehalogenase from sulfurospirillum multivorans
4UQU · Tetrachloroethene reductive dehalogenase catalytic subunit…: “Crystal structure of the tetrachloroethene reductive dehalogenase from sulfurospirillum multivorans”. X-ray diffraction, 3 ligands (SF4, BEN, BVQ), 12 pockets (best…
- PDB
- 4UQU
- Type
- protein
- Length
- 878 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tetrachloroethene reductive dehalogenase catalytic subunit pcea
- EC
- 1.97.1.8
- UniProt
- W6EQP0
- Ligands
- SF4, BEN, BVQ
- Pockets
- 12 · best druggability 0.88
Structure
x-ray diffraction · 2 distinct chains · 36% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tetrachloroethene reductive dehalogenase catalytic subunit pcea (EC 1.97.1.8) | protein | 443 | 37% helix, 17% strand | W6EQP0 |
| B | Tetrachloroethene reductive dehalogenase catalytic subunit pcea (EC 1.97.1.8) | protein | 435 | 36% helix, 17% strand | W6EQP0 |
Ligands and binding sites
- SF4 · Iron/sulfur cluster · ligand · 4 copies · chains A, B
- BEN · Benzamidine · ligand · 3 copies · chains A
- BVQ · Norpseudo-B12 · ligand · 2 copies · chains A, B
- GOL · Glycerol · additive · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1044 | 0.88 | 0.89 | 87 | SF4, BVQ |
| 2 | 1068 | 0.88 | 0.88 | 90 | SF4, BVQ, BEN, GOL |
| 3 | 353 | 0.73 | 0.85 | 47 | empty |
| 4 | 237 | 0.69 | 0.85 | 33 | empty |
| 5 | 67 | 0.69 | 0.95 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 4106 Ų buried · 69 hydrogen bonds · protein-protein
Compared structures
- 4UQU · Crystal structure of the tetrachloroethene reductive dehalogenase from Sulfurospirillum… · 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 W6EQP0
- Elsewhere: RCSB PDB 4UQU · PDBe 4UQU · UniProt W6EQP0
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