MolNFT v1 · #82868 · protein
Crystal structure of aldoxime dehydratase
3W08: “Crystal structure of aldoxime dehydratase”. X-ray diffraction, 1 ligand (HEM), 11 pockets (best druggability 0.86). MolNFT v1 #82868 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3W08
- Type
- protein
- Length
- 702 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aldoxime dehydratase
- UniProt
- Q7WSJ4
- Ligands
- HEM
- Pockets
- 11 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 34% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Aldoxime dehydratase | protein | 351 | 34% helix, 29% strand | Q7WSJ4 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1129 | 0.86 | 0.88 | 116 | empty |
| 2 | 421 | 0.86 | 0.94 | 44 | HEM |
| 3 | 411 | 0.86 | 0.93 | 45 | HEM |
| 4 | 62 | 0.73 | 0.99 | 18 | empty |
| 5 | 63 | 0.72 | 0.98 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 1118 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 3W08 · Crystal structure of aldoxime dehydratase · 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 Q7WSJ4
- Elsewhere: RCSB PDB 3W08 · PDBe 3W08 · UniProt Q7WSJ4
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