MolNFT v1 · #126686 · protein
Pce reductive dehalogenase from S. multivorans in complex with 3- bromophenol
5MAA · Tetrachloroethene reductive dehalogenase catalytic subunit…: “Pce reductive dehalogenase from S. multivorans in complex with 3- bromophenol”. X-ray diffraction, 4 ligands (SF4, B3R, OBL), 8 pockets (best druggability 0.88). MolNFT…
- PDB
- 5MAA
- Type
- protein
- Length
- 864 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tetrachloroethene reductive dehalogenase catalytic subunit pcea
- UniProt
- W6EQP0
- Ligands
- SF4, B3R, OBL, BEN
- Pockets
- 8 · best druggability 0.88
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tetrachloroethene reductive dehalogenase catalytic subunit pcea | protein | 444 | 37% helix, 17% strand | W6EQP0 |
| B | Tetrachloroethene reductive dehalogenase catalytic subunit pcea | protein | 420 | 38% helix, 16% strand | W6EQP0 |
Ligands and binding sites
- SF4 · Iron/sulfur cluster · ligand · 4 copies · chains A, B
- B3R · 3-bromophenol · ligand · 4 copies · chains A, B
- OBL · 5-Methoxybenzimidazolyl-norcobamide · ligand · 2 copies · chains A, B
- BEN · Benzamidine · ligand · chains A
- GOL · Glycerol · additive · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1091 | 0.88 | 0.88 | 87 | SF4, OBL, BEN, B3R |
| 2 | 1164 | 0.87 | 0.88 | 100 | B3R, SF4, OBL |
| 3 | 267 | 0.72 | 0.86 | 38 | empty |
| 4 | 246 | 0.69 | 0.85 | 29 | empty |
| 5 | 65 | 0.66 | 0.94 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 4130 Ų buried · 69 hydrogen bonds · protein-protein
Compared structures
- 5MAA · PCE reductive dehalogenase from S. multivorans in complex with 3-bromophenol · 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 5MAA · PDBe 5MAA · UniProt W6EQP0
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