MolNFT v1 · #157913 · protein
Scoulerine 9-O-methyltransferase from thalictrum flavum complexed (13AS)-3,10-dimethoxy-5,8,13,13A-tetrahydro-6H-ISOQUINO[3,2- A]ISOQUINOLINE-2,9-diol and with S-adenosyl-L-homocysteine
6NEJ · (S)-scoulerine 9-O-methyltransferase: “Scoulerine 9-O-methyltransferase from thalictrum flavum complexed…”. X-ray diffraction, 2 ligands (SLX, SAH), 6 pockets (best druggability 0.84). MolNFT v1 #157913 on GenesisL1: 3D structure…
- PDB
- 6NEJ
- Type
- protein
- Length
- 689 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- (S)-scoulerine 9-O-methyltransferase
- EC
- 2.1.1.117
- UniProt
- Q5C9L2
- Ligands
- SLX, SAH
- Pockets
- 6 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | (S)-scoulerine 9-O-methyltransferase (EC 2.1.1.117) | protein | 343 | 47% helix, 17% strand | Q5C9L2 |
| B | (S)-scoulerine 9-O-methyltransferase (EC 2.1.1.117) | protein | 346 | 47% helix, 16% strand | Q5C9L2 |
Ligands and binding sites
- SLX · (13aS)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-2,9-diol · ligand · 2 copies · chains A, B
- SAH · S-adenosyl-L-homocysteine · ligand · 2 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, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 320 | 0.84 | 0.93 | 53 | SLX, SAH |
| 2 | 303 | 0.83 | 0.94 | 53 | SLX, SAH |
| 3 | 258 | 0.54 | 0.77 | 39 | empty |
| 4 | 206 | 0.52 | 0.77 | 33 | empty |
| 5 | 195 | 0.52 | 0.77 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 4562 Ų buried · 47 hydrogen bonds · protein-protein
Compared structures
- 6NEJ · scoulerine 9-O-methyltransferase from Thalictrum flavum complexed… · 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 Q5C9L2
- Elsewhere: RCSB PDB 6NEJ · PDBe 6NEJ · UniProt Q5C9L2
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.