MolNFT v1 · #104034 · protein
Humanized rat comt bound to sah, semi-holo form
4PYO · Catechol O-methyltransferase: “Humanized rat comt bound to sah, semi-holo form”. X-ray diffraction, 3 ligands (SAH, K, MG), 3 pockets (best druggability 0.74). MolNFT v1 #104034 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 4PYO
- 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
- P22734
- Ligands
- SAH, K, MG
- Pockets
- 3 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Catechol O-methyltransferase (EC 2.1.1.6) | protein | 214 | 46% helix, 21% strand | P22734 |
| B | Catechol O-methyltransferase (EC 2.1.1.6) | protein | 215 | 47% helix, 24% strand | P22734 |
Ligands and binding sites
- SAH · S-adenosyl-L-homocysteine · ligand · 2 copies · chains A, B
- K · Potassium ion · metal · chains A
- MG · Magnesium ion · metal · chains 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 713 | 0.74 | 0.80 | 82 | SAH |
| 2 | 319 | 0.69 | 0.83 | 49 | SAH |
| 3 | 68 | 0.31 | 0.75 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 532 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
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 4PYO · PDBe 4PYO · UniProt P22734
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