MolNFT v1 · #110362 · protein
Synthesis and evaluation of heterocyclic catechol mimics as inhibitors of catechol-O-methyltransferase (comt): structure with CMPD27B
4XUE · Catechol O-methyltransferase: “Synthesis and evaluation of heterocyclic catechol mimics as inhibitors of catechol-O-methyltransferase…”. X-ray diffraction, 3 ligands (43J, SAM, MG), 2 pockets (best druggability 0.71). MolNFT v1…
- PDB
- 4XUE
- Type
- protein
- Length
- 429 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Catechol O-methyltransferase
- EC
- 2.1.1.6
- UniProt
- P21964
- Ligands
- 43J, SAM, MG
- Pockets
- 2 · best druggability 0.71
Structure
x-ray diffraction · 2 distinct chains · 48% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B | Catechol O-methyltransferase (EC 2.1.1.6) | protein | 215 | 48% helix, 20% strand | P21964 |
| A | Catechol O-methyltransferase (EC 2.1.1.6) | protein | 214 | 48% helix, 20% strand | P21964 |
Ligands and binding sites
- 43J · 2-(biphenyl-3-yl)-5-hydroxy-3-methylpyrimidin-4(3H)-one · ligand · 2 copies · chains B, A
- SAM · S-adenosylmethionine · ligand · 2 copies · chains B, A
- MG · Magnesium ion · metal · 2 copies · chains B, A
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 | 388 | 0.71 | 0.82 | 51 | 43J, SAM |
| 2 | 147 | 0.60 | 0.84 | 32 | 43J, SAM |
Interfaces
1 interface between chains.
- B–A · 405 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 4XUE · Synthesis and evaluation of heterocyclic catechol mimics as inhibitors of… · the same entry in another collection · chain B against B, TM-score 1.00
- P21964 · AlphaFold monomer V2.0 prediction for catechol O-methyltransferase (P21964) · 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 P21964
- Elsewhere: RCSB PDB 4XUE · PDBe 4XUE · UniProt P21964
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