Research workbench
4-chlorobenzoyl coenzyme a dehalogenase from pseudomonas sp. strain cbs-3
Analyse 4-chlorobenzoyl coenzyme a dehalogenase from pseudomonas sp. strain cbs-3 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1NZY
- Type
- protein
- Length
- 806 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 4-chlorobenzoyl coenzyme a dehalogenase
- EC
- 3.8.1.6
- Ligands
- BCA, CA, PO4
- Pockets
- 5 · best druggability 0.77
Structure
x-ray diffraction · 3 distinct chains · 53% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 4-chlorobenzoyl coenzyme a dehalogenase (EC 3.8.1.6) | protein | 269 | 53% helix, 15% strand | — |
| B | 4-chlorobenzoyl coenzyme a dehalogenase (EC 3.8.1.6) | protein | 269 | 53% helix, 16% strand | — |
| C | 4-chlorobenzoyl coenzyme a dehalogenase (EC 3.8.1.6) | protein | 268 | 52% helix, 16% strand | — |
Ligands and binding sites
- BCA · 4-hydroxybenzoyl coenzyme A · ligand · 3 copies · chains A, B, C
- CA · Calcium ion · metal · 3 copies · chains A, B, C
- PO4 · Phosphate ion · ion · chains B
- EDO · 1,2-ethanediol · additive · 2 copies · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 122 | 0.77 | 0.96 | 31 | empty |
| 2 | 247 | 0.71 | 0.86 | 35 | BCA |
| 3 | 222 | 0.67 | 0.84 | 33 | BCA |
| 4 | 444 | 0.67 | 0.79 | 53 | BCA |
| 5 | 59 | 0.32 | 0.76 | 17 | empty |
Interfaces
3 interfaces between chains.
- A–C · 2435 Ų buried · 34 hydrogen bonds · protein-protein
- B–C · 2425 Ų buried · 33 hydrogen bonds · protein-protein
- A–B · 2267 Ų buried · 26 hydrogen bonds · protein-protein
Compared structures
- 1NZY · 4-chlorobenzoyl coenzyme a dehalogenase from pseudomonas sp. strain cbs-3 · 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
- Elsewhere: RCSB PDB 1NZY · PDBe 1NZY
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.