MolNFT v1 · #93615 · protein
Crystal structure of human ALDH3A1 with its isozyme selective inhibitor - N-[4-(4-methylsulfonyl-2-NITROANILINO)PHENYL]ACETAMIDE
4H80 · Aldehyde dehydrogenase, dimeric NADP-preferring: “Crystal structure of human ALDH3A1 with its isozyme selective inhibitor…”. X-ray diffraction, 1 ligand (04T), 20 pockets (best druggability 0.85). MolNFT v1 #93615 on GenesisL1: 3D…
- PDB
- 4H80
- Type
- protein
- Length
- 3,570 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aldehyde dehydrogenase, dimeric NADP-preferring
- EC
- 1.2.1.5
- UniProt
- P30838
- Ligands
- 04T
- Pockets
- 20 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, D, E, F, G | Aldehyde dehydrogenase, dimeric NADP-preferring (EC 1.2.1.5) | protein | 446 | 44% helix, 17% strand | P30838 |
| C, H | Aldehyde dehydrogenase, dimeric NADP-preferring (EC 1.2.1.5) | protein | 447 | 45% helix, 17% strand | P30838 |
Ligands and binding sites
- 04T · N-(4-{[4-(methylsulfonyl)-2-nitrophenyl]amino}phenyl)acetamide · ligand · 8 copies · chains A, B, C, G, D, E, F, 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 | 777 | 0.85 | 0.88 | 103 | empty |
| 2 | 681 | 0.84 | 0.89 | 80 | empty |
| 3 | 1146 | 0.83 | 0.84 | 123 | empty |
| 4 | 1130 | 0.82 | 0.83 | 111 | empty |
| 5 | 1072 | 0.79 | 0.81 | 85 | 04T |
Interfaces
11 interfaces between chains.
- D–E · 4119 Ų buried · 72 hydrogen bonds · protein-protein
- F–H · 4073 Ų buried · 76 hydrogen bonds · protein-protein
- C–G · 4071 Ų buried · 71 hydrogen bonds · protein-protein
- A–B · 4034 Ų buried · 71 hydrogen bonds · protein-protein
- D–F · 650 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 4H80 · Crystal structure of human ALDH3A1 with its isozyme selective inhibitor… · the same entry in another collection · chain H against H, TM-score 1.00
- P30838 · AlphaFold monomer V2.0 prediction for aldehyde dehydrogenase, dimeric NADP-preferring… · a predicted model of the same protein · 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 P30838
- Elsewhere: RCSB PDB 4H80 · PDBe 4H80 · UniProt P30838
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