MolNFT v1 · #31198 · protein
Structure of pnmt with S-adenosyl-L-homocysteine and the semi-rigid analogue acceptor substrate cis-(1R,2S)-2-amino-1-tetralol.
2AN3 · Phenylethanolamine N-methyltransferase: “Structure of pnmt with S-adenosyl-L-homocysteine and the semi-rigid analogue acceptor substrate…”. X-ray diffraction, 2 ligands (SAH, CTL), 5 pockets (best druggability 0.77). MolNFT v1…
- PDB
- 2AN3
- Type
- protein
- Length
- 527 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phenylethanolamine N-methyltransferase
- EC
- 2.1.1.28
- UniProt
- P11086
- Ligands
- SAH, CTL
- Pockets
- 5 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 36% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phenylethanolamine N-methyltransferase (EC 2.1.1.28) | protein | 258 | 36% helix, 25% strand | P11086 |
| B | Phenylethanolamine N-methyltransferase (EC 2.1.1.28) | protein | 269 | 36% helix, 24% strand | P11086 |
Ligands and binding sites
- SAH · S-adenosyl-L-homocysteine · ligand · 2 copies · chains A, B
- CTL · Cis-(1R,2S)-2-amino-1,2,3,4-tetrahydronaphthalen-1-ol · ligand · 2 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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 136 | 0.77 | 0.94 | 30 | SAH |
| 2 | 126 | 0.76 | 0.94 | 27 | SAH |
| 3 | 72 | 0.75 | 0.98 | 16 | CTL |
| 4 | 73 | 0.74 | 0.97 | 16 | CTL |
| 5 | 50 | 0.26 | 0.74 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 514 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 2AN3 · Structure of PNMT with S-adenosyl-L-homocysteine and the semi-rigid analogue acceptor… · the same entry in another collection · chain A against A, TM-score 1.00
- P11086 · AlphaFold monomer V2.0 prediction for phenylethanolamine N-methyltransferase (P11086) · a predicted model of the same protein · 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 P11086
- Elsewhere: RCSB PDB 2AN3 · PDBe 2AN3 · UniProt P11086
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.