MolNFT v1 · #73425 · protein
1.03 ångström crystal structure of Q236A mutant type I dehydroquinate dehydratase (arod) from salmonella typhimurium
3O1N · 3-dehydroquinate dehydratase: “1.03 ångström crystal structure of Q236A mutant type I dehydroquinate dehydratase (arod) from salmonella…”. X-ray diffraction, 2 ligands (MG, CL), 5 pockets (best druggability 0.64). MolNFT v1 #73425…
- PDB
- 3O1N
- Type
- protein
- Length
- 498 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-dehydroquinate dehydratase
- EC
- 4.2.1.10
- UniProt
- P58687
- Ligands
- MG, CL
- Pockets
- 5 · best druggability 0.64
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-dehydroquinate dehydratase (EC 4.2.1.10) | protein | 252 | 46% helix, 20% strand | P58687 |
| B | 3-dehydroquinate dehydratase (EC 4.2.1.10) | protein | 246 | 45% helix, 21% strand | P58687 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 58 | 0.64 | 0.94 | 21 | CL |
| 2 | 185 | 0.54 | 0.79 | 28 | empty |
| 3 | 101 | 0.44 | 0.79 | 22 | empty |
| 4 | 61 | 0.37 | 0.79 | 17 | empty |
| 5 | 70 | 0.37 | 0.78 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 1061 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 3O1N · 1.03 Angstrom Crystal Structure of Q236A Mutant Type I Dehydroquinate Dehydratase (aroD)… · the same entry in another collection · chain A against A, TM-score 1.00
- P58687 · AlphaFold monomer V2.0 prediction for 3-dehydroquinate dehydratase (P58687) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P58687
- Elsewhere: RCSB PDB 3O1N · PDBe 3O1N · UniProt P58687
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