MolNFT v1 · #123939 · protein
Crystal structure of comt in complex with 4-methyl-2-(4-methylphenyl)- 5-(1H-pyrazol-5-yl)-1,3-thiazole
5K05 · Catechol O-methyltransferase: “Crystal structure of comt in complex with 4-methyl-2-(4-methylphenyl)- 5-(1H-pyrazol-5-yl)-1,3-thiazole”. X-ray diffraction, 2 ligands (6P5, SO4), 3 pockets (best druggability 0.76). MolNFT v1 #123939…
- PDB
- 5K05
- Type
- protein
- Length
- 427 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
- 6P5, SO4
- Pockets
- 3 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 48% helix, 22% 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 |
| B | Catechol O-methyltransferase (EC 2.1.1.6) | protein | 213 | 49% helix, 24% strand | P22734 |
Ligands and binding sites
- 6P5 · 4-methyl-2-(4-methylphenyl)-5-(1H-pyrazol-5-yl)-1,3-thiazole · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 7 copies · chains A, 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 | 673 | 0.76 | 0.82 | 93 | SO4, 6P5 |
| 2 | 205 | 0.59 | 0.81 | 36 | empty |
| 3 | 66 | 0.47 | 0.83 | 17 | 6P5 |
Interfaces
1 interface between chains.
- A–B · 391 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 5K05 · Crystal Structure of COMT in complex with 4-methyl-2-(4-methylphenyl)-5-(1H-pyrazol-5-yl)… · 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 5K05 · PDBe 5K05 · UniProt P22734
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