Research workbench
Semet haemonchus contortus phosphoethanolamine N-methyltransferase 2 in complex with S-adenosyl-L-methionine
Analyse Semet haemonchus contortus phosphoethanolamine N-methyltransferase 2 in complex… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4KRH
- Type
- protein
- Length
- 860 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphoethanolamine N-methyltransferase 2
- Ligands
- SAM
- Pockets
- 9 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Phosphoethanolamine N-methyltransferase 2 | protein | 430 | 45% helix, 25% strand | — |
Ligands and binding sites
- SAM · S-adenosylmethionine · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 736 | 0.86 | 0.89 | 92 | empty |
| 2 | 313 | 0.77 | 0.88 | 55 | SAM |
| 3 | 346 | 0.76 | 0.87 | 58 | SAM |
| 4 | 180 | 0.47 | 0.76 | 36 | empty |
| 5 | 154 | 0.46 | 0.76 | 28 | empty |
Interfaces
1 interface between chains.
- A–B · 1410 Ų buried · 20 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 20 modified (engineered).
Compared structures
- 4KRH · SeMet Haemonchus contortus Phosphoethanolamine N-methyltransferase 2 in complex with… · 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
- Elsewhere: RCSB PDB 4KRH · PDBe 4KRH
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