MolNFT v1 · #87664 · protein
Aldehyde oxidoreductase from desulfovibrio gigas (mop), activated with sodium dithionite and sodium sulfide
4C7Z: “Aldehyde oxidoreductase from desulfovibrio gigas (mop), activated with sodium dithionite and sodium sulfide”. X-ray diffraction, 6 ligands (FES, BCT, PCD), 7 pockets (best druggability 0.80). MolNFT v1 #87664 on GenesisL1: 3D…
- PDB
- 4C7Z
- Type
- protein
- Length
- 907 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aldehyde oxidoreductase
- EC
- 1.2.99.7
- UniProt
- Q46509
- Ligands
- FES, BCT, PCD, PEO, MG, CL
- Pockets
- 7 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 32% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aldehyde oxidoreductase (EC 1.2.99.7) | protein | 907 | 32% helix, 23% strand | Q46509 |
Ligands and binding sites
- FES · Fe2/s2 (inorganic) cluster · ligand · 2 copies · chains A
- BCT · Bicarbonate ion · ligand · chains A
- PCD · (molybdopterin-cytosine dinucleotide-S,S)-dioxo-aqua-molybdenum(v) · ligand · chains A
- PEO · Hydrogen peroxide · ligand · chains A
- MG · Magnesium ion · metal · 3 copies · chains A
- CL · Chloride ion · ion · 2 copies · chains A
- IPA · Isopropyl alcohol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 449 | 0.80 | 0.88 | 73 | IPA, PCD, PEO |
| 2 | 160 | 0.58 | 0.82 | 30 | empty |
| 3 | 95 | 0.47 | 0.81 | 24 | empty |
| 4 | 130 | 0.41 | 0.75 | 20 | empty |
| 5 | 90 | 0.35 | 0.75 | 21 | empty |
Modifications
Observed in the structure: 1 modified (oxidation).
Compared structures
- 4C7Z · Aldehyde Oxidoreductase from Desulfovibrio gigas (MOP), activated with sodium dithionite… · the same entry in another collection · chain A against A, TM-score 1.00
- Q46509 · AlphaFold monomer V2.0 prediction for aldehyde oxidoreductase (Q46509) · 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 Q46509
- Elsewhere: RCSB PDB 4C7Z · PDBe 4C7Z · UniProt Q46509
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