MolNFT v1 · #157911 · protein
N191D, F205S mutant of scoulerine 9-O-methyltransferase from thalictrum flavum complexed with (13AS)-3,10-dimethoxy-5,8,13,13A- tetrahydro-6H-ISOQUINO[3,2-A]ISOQUINOLINE-2,9-diol and S-adenosyl-L- homocysteine
6NEH · (S)-scoulerine 9-O-methyltransferase: “N191D, F205S mutant of scoulerine 9-O-methyltransferase from thalictrum flavum complexed with…”. X-ray diffraction, 2 ligands (SAH, SLX), 5 pockets (best druggability 0.83). MolNFT v1 #157911…
- PDB
- 6NEH
- Type
- protein
- Length
- 684 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
- SAH, SLX
- Pockets
- 5 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 49% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | (S)-scoulerine 9-O-methyltransferase (EC 2.1.1.117) | protein | 342 | 49% helix, 17% strand | Q5C9L2 |
Ligands and binding sites
- SAH · S-adenosyl-L-homocysteine · ligand · 2 copies · chains A, B
- 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
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 313 | 0.83 | 0.93 | 54 | SAH, SLX |
| 2 | 305 | 0.83 | 0.93 | 53 | SAH, SLX |
| 3 | 263 | 0.56 | 0.78 | 40 | empty |
| 4 | 289 | 0.56 | 0.77 | 42 | empty |
| 5 | 189 | 0.51 | 0.77 | 31 | empty |
Interfaces
1 interface between chains.
- A–B · 4333 Ų buried · 42 hydrogen bonds · protein-protein
Compared structures
- 6NEH · N191D, F205S mutant of 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 6NEH · PDBe 6NEH · UniProt Q5C9L2
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