MolNFT v1 · #31842 · protein
Crystal structure of the luciferase-like monooxygenase from bacillus cereus
2B81: “Crystal structure of the luciferase-like monooxygenase from bacillus cereus”. X-ray diffraction, 1 ligand (SO4), 12 pockets (best druggability 0.75). MolNFT v1 #31842 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 2B81
- Type
- protein
- Length
- 1,273 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Luciferase-like monooxygenase
- EC
- 1.14.-.-
- UniProt
- Q81B18
- Ligands
- SO4
- Pockets
- 12 · best druggability 0.75
Structure
x-ray diffraction · 3 distinct chains · 37% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Luciferase-like monooxygenase (EC 1.14.-.-) | protein | 317 | 38% helix, 20% strand | Q81B18 |
| B, D | Luciferase-like monooxygenase (EC 1.14.-.-) | protein | 318 | 36% helix, 19% strand | Q81B18 |
| C | Luciferase-like monooxygenase (EC 1.14.-.-) | protein | 320 | 36% helix, 19% strand | Q81B18 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 39 copies · chains A, B, C, D
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 5 copies · chains A, B, C, D
- GOL · Glycerol · additive · 5 copies · chains A, B, D, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 168 | 0.75 | 0.92 | 20 | empty |
| 2 | 366 | 0.71 | 0.83 | 41 | SO4 |
| 3 | 405 | 0.71 | 0.82 | 39 | SO4 |
| 4 | 408 | 0.69 | 0.81 | 39 | SO4 |
| 5 | 345 | 0.69 | 0.82 | 51 | MES |
Interfaces
6 interfaces between chains.
- A–B · 2081 Ų buried · 34 hydrogen bonds · protein-protein
- C–D · 2028 Ų buried · 32 hydrogen bonds · protein-protein
- A–C · 750 Ų buried · 5 hydrogen bonds · protein-protein
- B–D · 190 Ų buried · 2 hydrogen bonds · protein-protein
- B–C · 51 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 37 modified (engineered).
Compared structures
- 2B81 · Crystal Structure of the Luciferase-like Monooxygenase from Bacillus cereus · 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 Q81B18
- Elsewhere: RCSB PDB 2B81 · PDBe 2B81 · UniProt Q81B18
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.