Research workbench
Structure of TBALDH3 complexed with NAD and AN3057 aldehyde
Analyse Structure of TBALDH3 complexed with NAD and AN3057 aldehyde in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5NNO
- Type
- protein
- Length
- 968 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aldehyde dehydrogenase
- UniProt
- C9ZQX6
- Ligands
- NAD, 92N
- Pockets
- 6 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Aldehyde dehydrogenase | protein | 484 | 48% helix, 17% strand | C9ZQX6 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
- 92N · 4-[(1-oxidanyl-3~{H}-2,1-benzoxaborol-5-yl) oxy]benzaldehyde · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1100 | 0.85 | 0.86 | 103 | empty |
| 2 | 1064 | 0.81 | 0.82 | 105 | NAD, 92N |
| 3 | 933 | 0.80 | 0.82 | 93 | NAD, 92N |
| 4 | 396 | 0.64 | 0.79 | 39 | empty |
| 5 | 52 | 0.36 | 0.79 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 4665 Ų buried · 84 hydrogen bonds · protein-protein
Compared structures
- 5NNO · Structure of TbALDH3 complexed with NAD and AN3057 aldehyde · 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 C9ZQX6
- Elsewhere: RCSB PDB 5NNO · PDBe 5NNO · UniProt C9ZQX6
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