MolNFT v1 · #62563 · protein
Structural and mechanistic analysis of trans-3-chloroacrylic acid dehalogenase activity
3EJ9 · Alpha-subunit of trans-3-chloroacrylic acid dehalogenase: “Structural and mechanistic analysis of trans-3-chloroacrylic acid dehalogenase activity”. X-ray diffraction, 3 pockets (best druggability 0.63). MolNFT v1 #62563 on…
- PDB
- 3EJ9
- Type
- protein
- Length
- 364 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Alpha-subunit of trans-3-chloroacrylic acid dehalogenase; Beta-subunit of…
- UniProt
- Q9EV85, Q9EV84
- Pockets
- 3 · best druggability 0.63
Structure
x-ray diffraction · 5 distinct chains · 41% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Alpha-subunit of trans-3-chloroacrylic acid dehalogenase | protein | 62 | 40% helix, 31% strand | Q9EV85 |
| B | Beta-subunit of trans-3-chloroacrylic acid dehalogenase | protein | 59 | 42% helix, 27% strand | Q9EV84 |
| C | Alpha-subunit of trans-3-chloroacrylic acid dehalogenase | protein | 63 | 40% helix, 30% strand | Q9EV85 |
| D, F | Beta-subunit of trans-3-chloroacrylic acid dehalogenase | protein | 58 | 43% helix, 28% strand | Q9EV84 |
| E | Alpha-subunit of trans-3-chloroacrylic acid dehalogenase | protein | 64 | 39% helix, 30% strand | Q9EV85 |
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 | 109 | 0.63 | 0.88 | 32 | empty |
| 2 | 72 | 0.42 | 0.80 | 14 | empty |
| 3 | 95 | 0.39 | 0.77 | 25 | empty |
Interfaces
15 interfaces between chains.
- B–E · 1159 Ų buried · 10 hydrogen bonds · protein-protein
- C–F · 1131 Ų buried · 11 hydrogen bonds · protein-protein
- A–D · 1119 Ų buried · 12 hydrogen bonds · protein-protein
- A–E · 619 Ų buried · 11 hydrogen bonds · protein-protein
- C–E · 616 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 3EJ9 · Structural and mechanistic analysis of trans-3-chloroacrylic acid dehalogenase activity · 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 Q9EV85
- Every structure of UniProt Q9EV84
- Elsewhere: RCSB PDB 3EJ9 · PDBe 3EJ9 · UniProt Q9EV85 · UniProt Q9EV84
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