MolNFT v1 · #107916 · protein
Crystal structure of the pce reductive dehalogenase from S. multivorans in complex with dibromoethene
4UR1 · Tetrachloroethene reductive dehalogenase catalytic subunit…: “Crystal structure of the pce reductive dehalogenase from S. multivorans in complex with dibromoethene”. X-ray diffraction, 4 ligands (SF4, BEN, BVQ), 9 pockets (best…
- PDB
- 4UR1
- Type
- protein
- Length
- 887 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, CB0
- Pockets
- 9 · best druggability 0.88
Structure
x-ray diffraction · 2 distinct chains · 37% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tetrachloroethene reductive dehalogenase catalytic subunit pcea (EC 1.97.1.8) | protein | 449 | 37% helix, 17% strand | W6EQP0 |
| B | Tetrachloroethene reductive dehalogenase catalytic subunit pcea (EC 1.97.1.8) | protein | 438 | 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, B
- BVQ · Norpseudo-B12 · ligand · 2 copies · chains A, B
- CB0 · Cis-dibromoethene · ligand · 2 copies · chains A, B
- GOL · Glycerol · additive · 10 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1034 | 0.88 | 0.89 | 78 | SF4, BVQ, CB0, GOL |
| 2 | 1105 | 0.87 | 0.88 | 95 | SF4, BVQ, CB0, BEN, GOL |
| 3 | 290 | 0.75 | 0.87 | 39 | empty |
| 4 | 265 | 0.69 | 0.84 | 34 | empty |
| 5 | 54 | 0.68 | 0.97 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 4100 Ų buried · 69 hydrogen bonds · protein-protein
Compared structures
- 4UR1 · Crystal structure of the PCE reductive dehalogenase from S. multivorans in complex with… · 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 4UR1 · PDBe 4UR1 · UniProt W6EQP0
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