Research workbench
Crystal structure of phosphoethanolamine methyltransferase from plasmodium falciparum in complex with amodiaquine
Analyse Crystal structure of phosphoethanolamine methyltransferase from plasmodium… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4FGZ
- Type
- protein
- Length
- 516 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphoethanolamine N-methyltransferase
- EC
- 2.1.1.103
- UniProt
- Q6T755
- Ligands
- CQA, SAH, PO4
- Pockets
- 2 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Phosphoethanolamine N-methyltransferase (EC 2.1.1.103) | protein | 258 | 48% helix, 21% strand | Q6T755 |
Ligands and binding sites
- CQA · 4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)methyl]phenol · ligand · 4 copies · chains A, B
- SAH · S-adenosyl-L-homocysteine · ligand · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 448 | 0.79 | 0.87 | 68 | CQA, SAH, PO4 |
| 2 | 990 | 0.76 | 0.79 | 106 | CQA, SAH, PO4 |
Interfaces
1 interface between chains.
- A–B · 134 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 4FGZ · Crystal Structure of Phosphoethanolamine Methyltransferase from Plasmodium falciparum in… · the same entry in another collection · chain B against B, 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 Q6T755
- Elsewhere: RCSB PDB 4FGZ · PDBe 4FGZ · UniProt Q6T755
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