MolNFT v1 · #143327 · protein
2.55A resolution structure of sah bound catechol O-methyltransferase (comt) L136M from nannospalax galili
6AW9: “2.55A resolution structure of sah bound catechol O-methyltransferase (comt) L136M from nannospalax galili”. X-ray diffraction, 2 ligands (SAH, CA), 4 pockets (best druggability 0.76). MolNFT v1 #143327 on GenesisL1: 3D structure…
- PDB
- 6AW9
- Type
- protein
- Length
- 634 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Catechol O-methyltransferase
- Ligands
- SAH, CA
- Pockets
- 4 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 46% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Catechol O-methyltransferase | protein | 212 | 47% helix, 26% strand | — |
| C | Catechol O-methyltransferase | protein | 210 | 46% helix, 23% 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
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 | 702 | 0.76 | 0.81 | 85 | CA, SAH |
| 2 | 690 | 0.75 | 0.81 | 68 | CA, SAH |
| 3 | 309 | 0.67 | 0.82 | 47 | CA, SAH |
| 4 | 64 | 0.29 | 0.74 | 15 | empty |
Interfaces
3 interfaces between chains.
- A–B · 2501 Ų buried · 77 hydrogen bonds · protein-protein
- A–C · 497 Ų buried · 5 hydrogen bonds · protein-protein
- B–C · 329 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 6AW9 · 2.55A resolution structure of SAH bound catechol O-methyltransferase (COMT) L136M from… · 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 6AW9 · PDBe 6AW9
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