Research workbench
Crystal structure of coclaurine N-methyltransferase (cnmt) bound to N- methylheliamine and sah
Analyse Crystal structure of coclaurine N-methyltransferase (cnmt) bound to N… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6GKV
- Type
- protein
- Length
- 698 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Coclaurine N-methyltransferase
- EC
- 2.1.1.115
- UniProt
- Q948P7
- Ligands
- SAH, F2W
- Pockets
- 6 · best druggability 0.87
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Coclaurine N-methyltransferase (EC 2.1.1.115) | protein | 351 | 48% helix, 17% strand | Q948P7 |
| B | Coclaurine N-methyltransferase (EC 2.1.1.115) | protein | 347 | 46% helix, 17% strand | Q948P7 |
Ligands and binding sites
- SAH · S-adenosyl-L-homocysteine · ligand · 2 copies · chains A, B
- F2W · 6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium · 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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 429 | 0.87 | 0.95 | 59 | F2W, SAH |
| 2 | 406 | 0.87 | 0.95 | 59 | SAH, F2W |
| 3 | 229 | 0.65 | 0.83 | 34 | empty |
| 4 | 221 | 0.53 | 0.76 | 34 | empty |
| 5 | 159 | 0.47 | 0.76 | 27 | empty |
Interfaces
1 interface between chains.
- A–B · 1166 Ų buried · 26 hydrogen bonds · protein-protein
Compared structures
- 6GKV · Crystal structure of Coclaurine N-Methyltransferase (CNMT) bound to N-methylheliamine and… · 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 Q948P7
- Elsewhere: RCSB PDB 6GKV · PDBe 6GKV · UniProt Q948P7
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