MolNFT v1 · #11820 · protein
Structure of the H90Q mutant of 4-chlorobenzoyl-coenzyme a dehalogenase complexed with 4-hydroxybenzoyl-coenzyme a (product)
1JXZ · 4-chlorobenzoyl coenzyme a dehalogenase: “Structure of the H90Q mutant of 4-chlorobenzoyl-coenzyme a dehalogenase complexed with…”. X-ray diffraction, 3 ligands (BCA, CA, PO4), 5 pockets (best druggability 0.75). MolNFT v1 #11820 on…
- PDB
- 1JXZ
- Type
- protein
- Length
- 801 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 0.75
Structure
x-ray diffraction · 3 distinct chains · 53% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 4-chlorobenzoyl coenzyme a dehalogenase (EC 3.8.1.6) | protein | 268 | 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 | 264 | 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
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 | 121 | 0.75 | 0.95 | 31 | empty |
| 2 | 252 | 0.70 | 0.85 | 35 | BCA |
| 3 | 425 | 0.67 | 0.79 | 49 | BCA |
| 4 | 213 | 0.61 | 0.81 | 34 | BCA |
| 5 | 51 | 0.32 | 0.77 | 16 | empty |
Interfaces
3 interfaces between chains.
- A–C · 2458 Ų buried · 36 hydrogen bonds · protein-protein
- A–B · 2300 Ų buried · 31 hydrogen bonds · protein-protein
- B–C · 2283 Ų buried · 33 hydrogen bonds · protein-protein
Compared structures
- 1JXZ · Structure of the H90Q mutant of 4-Chlorobenzoyl-Coenzyme A Dehalogenase complexed 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
- Elsewhere: RCSB PDB 1JXZ · PDBe 1JXZ
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