MolNFT v1 · #143326 · protein
2.25A resolution domain swapped dimer structure of sah bound catechol O-methyltransferase (comt) from nannospalax galili
6AW8: “2.25A resolution domain swapped dimer structure of sah bound catechol O-methyltransferase (comt) from…”. X-ray diffraction, 2 ligands (SAH, CA), 6 pockets (best druggability 0.75). MolNFT v1 #143326 on GenesisL1: 3D structure…
- PDB
- 6AW8
- Type
- protein
- Length
- 637 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Catechol O-methyltransferase
- Ligands
- SAH, CA
- Pockets
- 6 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Catechol O-methyltransferase | protein | 213 | 45% helix, 26% strand | — |
| B, C | Catechol O-methyltransferase | protein | 212 | 49% helix, 26% strand | — |
Ligands and binding sites
- SAH · S-adenosyl-L-homocysteine · ligand · 3 copies · chains A, B, C
- CA · Calcium ion · metal · 3 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 329 | 0.75 | 0.86 | 43 | SAH |
| 2 | 263 | 0.71 | 0.85 | 44 | CA, SAH |
| 3 | 198 | 0.68 | 0.86 | 43 | SAH |
| 4 | 159 | 0.63 | 0.85 | 29 | empty |
| 5 | 137 | 0.50 | 0.80 | 31 | empty |
Interfaces
3 interfaces between chains.
- A–B · 2640 Ų buried · 77 hydrogen bonds · protein-protein
- A–C · 623 Ų buried · 9 hydrogen bonds · protein-protein
- B–C · 350 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 6AW8 · 2.25A resolution domain swapped dimer structure of SAH bound catechol O-methyltransferase… · the same entry in another collection · 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
- Elsewhere: RCSB PDB 6AW8 · PDBe 6AW8
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