MolNFT v1 · #77570 · protein
1.7A resolution structure of a firefly luciferase-aspulvinone J inhibitor complex
3RIX · Luciferin 4-monooxygenase: “1.7A resolution structure of a firefly luciferase-aspulvinone J inhibitor complex”. X-ray diffraction, 1 ligand (923), 5 pockets (best druggability 0.74). MolNFT v1 #77570 on GenesisL1: 3D structure…
- PDB
- 3RIX
- Type
- protein
- Length
- 428 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Luciferin 4-monooxygenase
- EC
- 1.13.12.7
- UniProt
- P08659
- Ligands
- 923
- Pockets
- 5 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 33% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Luciferin 4-monooxygenase (EC 1.13.12.7) | protein | 428 | 33% helix, 23% strand | P08659 |
Ligands and binding sites
- 923 · (5Z)-4-hydroxy-3-[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-5-{[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methylidene}furan-2(5H)-one · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 152 | 0.74 | 0.93 | 31 | 923 |
| 2 | 52 | 0.42 | 0.83 | 13 | empty |
| 3 | 74 | 0.38 | 0.78 | 13 | empty |
| 4 | 53 | 0.28 | 0.74 | 18 | empty |
| 5 | 52 | 0.26 | 0.74 | 16 | empty |
Compared structures
- 3RIX · 1.7A resolution structure of a firefly luciferase-Aspulvi J inhibitor complex · the same entry in another collection · chain A against A, TM-score 1.00
- P08659 · AlphaFold monomer V2.0 prediction for luciferin 4-monooxygenase (P08659) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 P08659
- Elsewhere: RCSB PDB 3RIX · PDBe 3RIX · UniProt P08659
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