MolNFT v1 · #47186 · protein
The crystal structure of muconate cycloisomerase from oceanobacillus iheyensis
2OQY: “The crystal structure of muconate cycloisomerase from oceanobacillus iheyensis”. X-ray diffraction, 1 ligand (MG), 20 pockets (best druggability 0.77). MolNFT v1 #47186 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 2OQY
- Type
- protein
- Length
- 2,992 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Muconate cycloisomerase
- UniProt
- Q8EMJ9
- Ligands
- MG
- Pockets
- 20 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F, G, H | Muconate cycloisomerase | protein | 374 | 39% helix, 20% strand | Q8EMJ9 |
Ligands and binding sites
- MG · Magnesium ion · metal · 16 copies · chains A, B, C, D, E, F, G, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 816 | 0.77 | 0.81 | 81 | empty |
| 2 | 75 | 0.76 | 0.99 | 23 | empty |
| 3 | 79 | 0.76 | 0.98 | 22 | empty |
| 4 | 595 | 0.76 | 0.83 | 56 | empty |
| 5 | 521 | 0.76 | 0.84 | 59 | empty |
Interfaces
16 interfaces between chains.
- C–H · 1491 Ų buried · 22 hydrogen bonds · protein-protein
- B–G · 1487 Ų buried · 20 hydrogen bonds · protein-protein
- A–F · 1486 Ų buried · 20 hydrogen bonds · protein-protein
- D–E · 1484 Ų buried · 22 hydrogen bonds · protein-protein
- A–B · 1255 Ų buried · 15 hydrogen bonds · protein-protein
Compared structures
- 2OQY · The crystal structure of muconate cycloisomerase from Oceanobacillus iheyensis · the same entry in another collection · chain H against H, 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 2OQY · PDBe 2OQY · UniProt Q8EMJ9
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