MolNFT v1 · #40881 · protein
Structure of aminoadipate-semialdehyde dehydrogenase
2J6L · Aldehyde dehydrogenase family 7 member A1: “Structure of aminoadipate-semialdehyde dehydrogenase”. X-ray diffraction, 3 ligands (NAI, NA, BR), 20 pockets (best druggability 0.87). MolNFT v1 #40881 on GenesisL1: 3D structure, binding…
- PDB
- 2J6L
- Type
- protein
- Length
- 3,979 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aldehyde dehydrogenase family 7 member A1
- EC
- 1.2.1.3
- UniProt
- P49419
- Ligands
- NAI, NA, BR
- Pockets
- 20 · best druggability 0.87
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, D, G, H | Aldehyde dehydrogenase family 7 member A1 (EC 1.2.1.3) | protein | 497 | 43% helix, 22% strand | P49419 |
| B, E, F | Aldehyde dehydrogenase family 7 member A1 (EC 1.2.1.3) | protein | 498 | 42% helix, 23% strand | P49419 |
Ligands and binding sites
- NAI · 1,4-dihydronicotinamide adenine dinucleotide · ligand · 8 copies · chains A, B, C, D, E, F, G, H
- NA · Sodium ion · metal · 8 copies · chains A, B, C, D, E, F, G, H
- BR · Bromide ion · ion · 15 copies · chains A, F, B, E, C, D, G, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1061 | 0.87 | 0.89 | 88 | empty |
| 2 | 1114 | 0.87 | 0.88 | 90 | empty |
| 3 | 1076 | 0.87 | 0.88 | 87 | empty |
| 4 | 1062 | 0.86 | 0.88 | 70 | empty |
| 5 | 1191 | 0.86 | 0.87 | 93 | empty |
Interfaces
16 interfaces between chains.
- G–H · 2923 Ų buried · 58 hydrogen bonds · protein-protein
- A–B · 2884 Ų buried · 56 hydrogen bonds · protein-protein
- C–D · 2840 Ų buried · 56 hydrogen bonds · protein-protein
- E–F · 2836 Ų buried · 56 hydrogen bonds · protein-protein
- E–G · 983 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 2J6L · Structure of aminoadipate-semialdehyde dehydrogenase · the same entry in another collection · chain H against H, TM-score 1.00
- P49419 · AlphaFold monomer V2.0 prediction for alpha-aminoadipic semialdehyde dehydrogenase… · a predicted model of the same protein · chain D 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 P49419
- Elsewhere: RCSB PDB 2J6L · PDBe 2J6L · UniProt P49419
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