Research workbench
The crystal structure of aar-C294S in complex with ado.
Analyse The crystal structure of aar-C294S in complex with ado. in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6JZZ
- Type
- protein
- Length
- 562 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Long-chain acyl-[acyl-carrier-protein] reductase; Aldehyde decarbonylase
- EC
- 1.2.1.80, 4.1.99.5
- UniProt
- Q54765, Q8KPT4
- Ligands
- ST9, PL3, FE2
- Pockets
- 5 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 56% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Long-chain acyl-[acyl-carrier-protein] reductase (EC 1.2.1.80) | protein | 341 | 39% helix, 20% strand | Q54765 |
| B | Aldehyde decarbonylase (EC 4.1.99.5) | protein | 221 | 83% helix, 0% strand | Q8KPT4 |
Ligands and binding sites
- ST9 · Stearoyl-coenzyme A · ligand · chains A, B
- PL3 · Hexadecan-1-ol · ligand · chains B
- FE2 · Fe (II) ion · metal · 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 | 686 | 0.85 | 0.89 | 87 | ST9 |
| 2 | 196 | 0.82 | 0.96 | 34 | PL3 |
| 3 | 239 | 0.52 | 0.76 | 23 | empty |
| 4 | 70 | 0.51 | 0.85 | 20 | empty |
| 5 | 80 | 0.33 | 0.75 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 986 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 6JZZ · The crystal structure of AAR-C294S in complex with ADO. · the same entry in another collection · chain A against A, TM-score 1.00
- Q54765 · AlphaFold monomer V2.0 prediction for long-chain acyl-[acyl-carrier- protein] reductase… · a predicted model of the same protein · chain A against A, TM-score 0.94
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 Q54765
- Every structure of UniProt Q8KPT4
- Elsewhere: RCSB PDB 6JZZ · PDBe 6JZZ · UniProt Q54765 · UniProt Q8KPT4
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