MolNFT v1 · #90030 · protein
Crystal structure analysis of coniferyl alcohol 9-O-methyltransferase from linum nodiflorum in complex with coniferyl alcohol
4E70: “Crystal structure analysis of coniferyl alcohol 9-O-methyltransferase from linum nodiflorum in complex with…”. X-ray diffraction, 1 ligand (N7I), 5 pockets (best druggability 0.81). MolNFT v1 #90030 on GenesisL1: 3D structure…
- PDB
- 4E70
- Type
- protein
- Length
- 715 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Coniferyl alcohol 9-O-methyltransferase
- UniProt
- A6XNE6
- Ligands
- N7I
- Pockets
- 5 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 52% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Coniferyl alcohol 9-O-methyltransferase | protein | 359 | 52% helix, 15% strand | A6XNE6 |
| B | Coniferyl alcohol 9-O-methyltransferase | protein | 356 | 52% helix, 15% strand | A6XNE6 |
Ligands and binding sites
- N7I · 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol · ligand · 2 copies · chains A, B
- GOL · Glycerol · additive · 3 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 794 | 0.81 | 0.84 | 68 | N7I |
| 2 | 621 | 0.77 | 0.83 | 52 | N7I |
| 3 | 382 | 0.58 | 0.75 | 51 | GOL |
| 4 | 217 | 0.49 | 0.75 | 33 | empty |
| 5 | 246 | 0.48 | 0.74 | 39 | empty |
Interfaces
1 interface between chains.
- A–B · 4951 Ų buried · 52 hydrogen bonds · protein-protein
Compared structures
- 4E70 · Crystal Structure Analysis of Coniferyl Alcohol 9-O-Methyltransferase from Linum… · 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 A6XNE6
- Elsewhere: RCSB PDB 4E70 · PDBe 4E70 · UniProt A6XNE6
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