MolNFT v1 · #66408 · protein
Crystal structure of the mutant Y90F of divergent galactarate dehydratase from oceanobacillus iheyensis complexed with mg and galactarate
3HPF · Muconate cycloisomerase: “Crystal structure of the mutant Y90F of divergent galactarate dehydratase from oceanobacillus iheyensis…”. X-ray diffraction, 2 ligands (GAE, MG), 6 pockets (best druggability 0.74). MolNFT v1 #66408 on…
- PDB
- 3HPF
- Type
- protein
- Length
- 774 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Muconate cycloisomerase
- UniProt
- Q8EMJ9
- Ligands
- GAE, MG
- Pockets
- 6 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Muconate cycloisomerase | protein | 387 | 40% helix, 20% strand | Q8EMJ9 |
Ligands and binding sites
- GAE · D-galactaric acid · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 499 | 0.74 | 0.82 | 56 | GAE |
| 2 | 494 | 0.73 | 0.82 | 62 | GAE |
| 3 | 73 | 0.48 | 0.83 | 21 | empty |
| 4 | 72 | 0.48 | 0.83 | 20 | empty |
| 5 | 76 | 0.32 | 0.74 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 1351 Ų buried · 15 hydrogen bonds · protein-protein
Compared structures
- 3HPF · Crystal structure of the mutant Y90F of divergent galactarate dehydratase from… · the same entry in another collection · chain A against A, TM-score 1.00
- Q8EMJ9 · AlphaFold monomer V2.0 prediction for galactarate dehydratase (D-threo-forming) (Q8EMJ9) · 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 Q8EMJ9
- Elsewhere: RCSB PDB 3HPF · PDBe 3HPF · UniProt Q8EMJ9
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