MolNFT v1 · #151502 · protein
Near-infrared dual bioluminescence imaging in vivo using infra- luciferin
6HPS · Luciferin 4-monooxygenase: “Near-infrared dual bioluminescence imaging in vivo using infra- luciferin”. X-ray diffraction, 1 ligand (GKH), 8 pockets (best druggability 0.84). MolNFT v1 #151502 on GenesisL1: 3D structure, binding…
- PDB
- 6HPS
- Type
- protein
- Length
- 1,082 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Luciferin 4-monooxygenase
- EC
- 1.13.12.7
- UniProt
- P08659
- Ligands
- GKH
- Pockets
- 8 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 31% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Luciferin 4-monooxygenase (EC 1.13.12.7) | protein | 539 | 31% helix, 24% strand | P08659 |
| B | Luciferin 4-monooxygenase (EC 1.13.12.7) | protein | 543 | 31% helix, 23% strand | P08659 |
Ligands and binding sites
- GKH · [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[[2-[(~{E})-2-(6-oxidanyl-1,3-benzothiazol-2-yl)ethenyl]-1,3-thiazol-4-yl]carbonyl]sulfamate · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1173 | 0.84 | 0.85 | 120 | GKH |
| 2 | 1038 | 0.83 | 0.85 | 118 | GKH |
| 3 | 706 | 0.66 | 0.74 | 50 | empty |
| 4 | 219 | 0.57 | 0.79 | 31 | empty |
| 5 | 192 | 0.54 | 0.78 | 32 | empty |
Interfaces
1 interface between chains.
- A–B · 192 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 6HPS · Near-infrared dual bioluminescence imaging in vivo using infra-luciferin · 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 6HPS · PDBe 6HPS · UniProt P08659
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