MolNFT v1 · #123935 · protein
Crystal structure of comt in complex with 2,7-dimethyl-3-(1H-pyrazol- 3-YL)IMIDAZO[1,2-A]PYRIDINE
5K01 · Catechol O-methyltransferase: “Crystal structure of comt in complex with 2,7-dimethyl-3-(1H-pyrazol- 3-YL)IMIDAZO[1,2-A]PYRIDINE”. X-ray diffraction, 2 ligands (6OW, K), 3 pockets (best druggability 0.51). MolNFT v1 #123935 on…
- PDB
- 5K01
- Type
- protein
- Length
- 214 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
- 6OW, K
- Pockets
- 3 · best druggability 0.51
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Catechol O-methyltransferase (EC 2.1.1.6) | protein | 214 | 48% helix, 21% strand | P22734 |
Ligands and binding sites
- 6OW · 2,7-dimethyl-3-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridine · ligand · chains A
- K · Potassium ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 94 | 0.51 | 0.82 | 17 | empty |
| 2 | 179 | 0.49 | 0.77 | 31 | empty |
| 3 | 68 | 0.37 | 0.78 | 18 | 6OW |
Compared structures
- 5K01 · Crystal Structure of COMT in complex with 2,7-dimethyl-3-(1H-pyrazol-3-yl)imidazo[1,2-a]py… · 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 0.98
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 5K01 · PDBe 5K01 · UniProt P22734
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