MolNFT v1 · #123948 · protein
Crystal structure of comt in complex with 2,4-dimethyl-5-[3-(2- phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole
5K0E · Catechol O-methyltransferase: “Crystal structure of comt in complex with 2,4-dimethyl-5-[3-(2…”. X-ray diffraction, 3 ligands (6OZ, NA, CL), 2 pockets (best druggability 0.58). MolNFT v1 #123948 on GenesisL1: 3D structure, binding…
- PDB
- 5K0E
- Type
- protein
- Length
- 215 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
- 6OZ, NA, CL
- Pockets
- 2 · best druggability 0.58
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Catechol O-methyltransferase (EC 2.1.1.6) | protein | 215 | 47% helix, 24% strand | P22734 |
Ligands and binding sites
- 6OZ · 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole · ligand · chains A
- NA · Sodium ion · metal · chains A
- CL · Chloride ion · ion · chains A
- NHE · 2-[N-cyclohexylamino]ethane sulfonic acid · additive · chains 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 189 | 0.58 | 0.80 | 30 | CL, 6OZ |
| 2 | 92 | 0.38 | 0.76 | 17 | empty |
Compared structures
- 5K0E · Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyraz… · 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 0.97
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 5K0E · PDBe 5K0E · UniProt P22734
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