MolNFT v1 · #85293 · protein
Complex of bifunctional aldos-2-ulose dehydratase with the reaction intermediate ascopyrone M
4A7Z: “Complex of bifunctional aldos-2-ulose dehydratase with the reaction intermediate ascopyrone M”. X-ray diffraction, 3 ligands (AY9, ZN, MG), 10 pockets (best druggability 0.70). MolNFT v1 #85293 on GenesisL1: 3D structure, binding…
- PDB
- 4A7Z
- Type
- protein
- Length
- 881 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aldos-2-ulose dehydratase
- EC
- 4.2.1.110
- UniProt
- P84193
- Ligands
- AY9, ZN, MG
- Pockets
- 10 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 4% helix, 45% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aldos-2-ulose dehydratase (EC 4.2.1.110) | protein | 881 | 4% helix, 45% strand | P84193 |
Ligands and binding sites
- AY9 · Ascopyrone M · ligand · 2 copies · chains A
- ZN · Zinc ion · metal · 3 copies · chains A
- MG · Magnesium ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 646 | 0.70 | 0.78 | 60 | empty |
| 2 | 680 | 0.67 | 0.76 | 69 | empty |
| 3 | 272 | 0.62 | 0.80 | 31 | AY9 |
| 4 | 293 | 0.56 | 0.77 | 29 | empty |
| 5 | 95 | 0.39 | 0.76 | 19 | empty |
Compared structures
- 4A7Z · Complex of bifunctional aldos-2-ulose dehydratase with the reaction intermediate… · the same entry in another collection · chain A against A, TM-score 1.00
- P84193 · AlphaFold monomer V2.0 prediction for aldos-2-ulose dehydratase (P84193) · a predicted model of the same protein · chain A against A, TM-score 0.82
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 P84193
- Elsewhere: RCSB PDB 4A7Z · PDBe 4A7Z · UniProt P84193
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