MolNFT v1 · #130335 · protein
Humanized rat comt in complex with 6-bromo-3-chloroquinolin-8-ol
5PA7 · Catechol O-methyltransferase: “Humanized rat comt in complex with 6-bromo-3-chloroquinolin-8-ol”. X-ray diffraction, 4 ligands (SAH, 7JX, NA), 4 pockets (best druggability 0.68). MolNFT v1 #130335 on GenesisL1: 3D structure, binding…
- PDB
- 5PA7
- Type
- protein
- Length
- 423 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
- SAH, 7JX, NA, MG
- Pockets
- 4 · best druggability 0.68
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Catechol O-methyltransferase (EC 2.1.1.6) | protein | 213 | 46% helix, 21% strand | P22734 |
| B | Catechol O-methyltransferase (EC 2.1.1.6) | protein | 210 | 47% helix, 24% strand | P22734 |
Ligands and binding sites
- SAH · S-adenosyl-L-homocysteine · ligand · 2 copies · chains A, B
- 7JX · 6-bromanyl-3-chloranyl-quinolin-8-ol · ligand · chains A
- NA · Sodium ion · metal · 2 copies · chains A, B
- MG · Magnesium ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 334 | 0.68 | 0.82 | 48 | SAH, MG, 7JX |
| 2 | 440 | 0.65 | 0.78 | 54 | empty |
| 3 | 420 | 0.63 | 0.77 | 48 | SAH |
| 4 | 55 | 0.30 | 0.75 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 532 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 5PA7 · humanized rat COMT in complex with 6-bromo-3-chloroquinolin-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 0.99
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 5PA7 · PDBe 5PA7 · UniProt P22734
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