MolNFT v1 · #31249 · protein
Histamine methyltransferase complexed with the antifolate drug metoprine
2AOV · Histamine N-methyltransferase: “Histamine methyltransferase complexed with the antifolate drug metoprine”. X-ray diffraction, 2 ligands (4DI, C2M), 3 pockets (best druggability 0.78). MolNFT v1 #31249 on GenesisL1: 3D structure…
- PDB
- 2AOV
- Type
- protein
- Length
- 576 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Histamine N-methyltransferase
- EC
- 2.1.1.8
- UniProt
- P50135
- Ligands
- 4DI, C2M
- Pockets
- 3 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Histamine N-methyltransferase (EC 2.1.1.8) | protein | 288 | 43% helix, 23% strand | P50135 |
Ligands and binding sites
- 4DI · 4-(dimethylamino)butyl imidothiocarbamate · ligand · 2 copies · chains A, B
- C2M · 5-(3,4-dichlorophenyl)-6-methylpyrimidine-2,4-diamine · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 821 | 0.78 | 0.81 | 69 | 4DI, C2M |
| 2 | 711 | 0.76 | 0.80 | 60 | 4DI, C2M |
| 3 | 719 | 0.72 | 0.78 | 79 | empty |
Interfaces
1 interface between chains.
- A–B · 403 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 2AOV · Histamine Methyltransferase Complexed with the Antifolate Drug Metoprine · the same entry in another collection · chain A against A, TM-score 1.00
- P50135 · AlphaFold monomer V2.0 prediction for histamine N-methyltransferase (P50135) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P50135
- Elsewhere: RCSB PDB 2AOV · PDBe 2AOV · UniProt P50135
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