MolNFT v1 · #126030 · protein
Crystal structure of comt in complex with 2-[(3-CHLOROPHENOXY)METHYL]- 4-methyl-5-(1H-pyrazol-5-yl)-1,3-thiazole
5LQN · Catechol O-methyltransferase: “Crystal structure of comt in complex with 2-[(3-CHLOROPHENOXY)METHYL]…”. X-ray diffraction, 1 ligand (72O), 2 pockets (best druggability 0.51). MolNFT v1 #126030 on GenesisL1: 3D structure, binding…
- PDB
- 5LQN
- 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
- 72O
- Pockets
- 2 · best druggability 0.51
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Catechol O-methyltransferase (EC 2.1.1.6) | protein | 213 | 48% helix, 24% strand | P22734 |
Ligands and binding sites
- 72O · 2-[(3-chloranylphenoxy)methyl]-4-methyl-5-(1~{H}-pyrazol-5-yl)-1,3-thiazole · ligand · 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 | 77 | 0.51 | 0.84 | 19 | 72O |
| 2 | 121 | 0.47 | 0.78 | 18 | empty |
Compared structures
- 5LQN · Crystal Structure of COMT in complex with 2-[(3-chlorophenoxy)methyl]-4-methyl-5-(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 0.98
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 5LQN · PDBe 5LQN · UniProt P22734
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