MolNFT v1 · #46667 · protein
Structure of K57A hpnmt with inhibitor 3-hydroxymethyl-7-(N-4- chlorophenylaminosulfonyl)-thiq and adohcy (sah)
2OBF · Phenylethanolamine N-methyltransferase: “Structure of K57A hpnmt with inhibitor 3-hydroxymethyl-7-(N-4- chlorophenylaminosulfonyl)-thiq and adohcy…”. X-ray diffraction, 2 ligands (F83, SAH), 4 pockets (best druggability 0.85).…
- PDB
- 2OBF
- Type
- protein
- Length
- 526 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
- F83, SAH
- Pockets
- 4 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 37% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phenylethanolamine N-methyltransferase (EC 2.1.1.28) | protein | 257 | 36% helix, 25% strand | P11086 |
| B | Phenylethanolamine N-methyltransferase (EC 2.1.1.28) | protein | 269 | 38% helix, 24% strand | P11086 |
Ligands and binding sites
- F83 · (3R)-N-(4-chlorophenyl)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide · ligand · 2 copies · chains A, B
- SAH · S-adenosyl-L-homocysteine · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 258 | 0.85 | 0.96 | 51 | F83, SAH |
| 2 | 269 | 0.84 | 0.95 | 48 | F83, SAH |
| 3 | 53 | 0.46 | 0.85 | 18 | empty |
| 4 | 66 | 0.46 | 0.83 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 536 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 2OBF · Structure of K57A hPNMT with inhibitor 3-Hydroxymethyl-7-(N-4-chlorophenylaminosulfonyl)-T… · 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 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 P11086
- Elsewhere: RCSB PDB 2OBF · PDBe 2OBF · UniProt P11086
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