MolNFT v1 · #104031 · protein
Humanized rat comt in complex with sinefungin, MG2+, and tolcapone
4PYL · Catechol O-methyltransferase: “Humanized rat comt in complex with sinefungin, MG2+, and tolcapone”. X-ray diffraction, 3 ligands (SFG, TCW, MG), 1 pocket (best druggability 0.65). MolNFT v1 #104031 on GenesisL1: 3D structure…
- PDB
- 4PYL
- Type
- protein
- Length
- 213 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Catechol O-methyltransferase
- EC
- 2.1.1.6
- UniProt
- P22734
- Ligands
- SFG, TCW, MG
- Pockets
- 1 · best druggability 0.65
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Catechol O-methyltransferase (EC 2.1.1.6) | protein | 213 | 47% helix, 23% strand | P22734 |
Ligands and binding sites
- SFG · Sinefungin · ligand · chains A
- TCW · Tolcapone · ligand · chains A
- MG · Magnesium ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 113 | 0.65 | 0.89 | 30 | SFG, TCW |
Compared structures
- 4PYL · Humanized rat COMT in complex with sinefungin, Mg2+, and tolcapone · the same entry in another collection · chain A against A, TM-score 1.00
- P22734 · AlphaFold monomer V2.0 prediction for catechol O-methyltransferase (P22734) · 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 P22734
- Elsewhere: RCSB PDB 4PYL · PDBe 4PYL · UniProt P22734
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