MolNFT v1 · #130327 · protein
Humanized rat comt in complex with 6-(4-FLUOROPHENYL)QUINAZOLIN-8-ol
5P9Z · Catechol O-methyltransferase: “Humanized rat comt in complex with 6-(4-FLUOROPHENYL)QUINAZOLIN-8-ol”. X-ray diffraction, 6 ligands (SAH, 7JQ, D1D), 1 pocket (best druggability 0.60). MolNFT v1 #130327 on GenesisL1: 3D structure…
- PDB
- 5P9Z
- 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
- SAH, 7JQ, D1D, MG, CL, SO4
- Pockets
- 1 · best druggability 0.60
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Catechol O-methyltransferase (EC 2.1.1.6) | protein | 213 | 45% helix, 20% strand | P22734 |
Ligands and binding sites
- SAH · S-adenosyl-L-homocysteine · ligand · chains A
- 7JQ · 6-(4-fluorophenyl)quinazolin-8-ol · ligand · chains A
- D1D · (4S,5S)-1,2-dithiane-4,5-diol · ligand · chains A
- MG · Magnesium ion · metal · chains A
- CL · Chloride ion · ion · 2 copies · chains A
- SO4 · Sulfate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 161 | 0.60 | 0.83 | 32 | SAH, 7JQ |
Compared structures
- 5P9Z · humanized rat COMT in complex with 6-(4-fluorophenyl)quinazolin-8-ol · 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 1.00
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 5P9Z · PDBe 5P9Z · UniProt P22734
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