MolNFT v1 · #122624 · protein
Crystal structure of indole-3-acetaldehyde dehydrogenase in complexed with NAD+ and iaa
5IUW · Aldehyde dehydrogenase family protein: “Crystal structure of indole-3-acetaldehyde dehydrogenase in complexed with NAD+ and iaa”. X-ray diffraction, 2 ligands (NAD, IAC), 6 pockets (best druggability 0.83). MolNFT v1 #122624 on…
- PDB
- 5IUW
- Type
- protein
- Length
- 990 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aldehyde dehydrogenase family protein
- UniProt
- Q88BC5
- Ligands
- NAD, IAC
- Pockets
- 6 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Aldehyde dehydrogenase family protein | protein | 495 | 43% helix, 21% strand | Q88BC5 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
- IAC · 1H-indol-3-ylacetic acid · 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 | 843 | 0.83 | 0.85 | 101 | empty |
| 2 | 641 | 0.75 | 0.81 | 71 | NAD, IAC |
| 3 | 651 | 0.75 | 0.81 | 65 | NAD, IAC |
| 4 | 79 | 0.51 | 0.84 | 20 | empty |
| 5 | 76 | 0.35 | 0.76 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 2550 Ų buried · 56 hydrogen bonds · protein-protein
Compared structures
- 5IUW · Crystal Structure of Indole-3-acetaldehyde Dehydrogenase in complexed with NAD+ and IAA · 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 Q88BC5
- Elsewhere: RCSB PDB 5IUW · PDBe 5IUW · UniProt Q88BC5
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