Research workbench
Structure of a methyltransferase component in complex with thf involved in O-demethylation
Analyse Structure of a methyltransferase component in complex with thf involved in… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4O1F
- Type
- protein
- Length
- 534 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydropteroate synthase dhps
- UniProt
- B8FW00
- Ligands
- THG
- Pockets
- 5 · best druggability 0.55
Structure
x-ray diffraction · 2 distinct chains · 51% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dihydropteroate synthase dhps | protein | 267 | 51% helix, 15% strand | B8FW00 |
| B | Dihydropteroate synthase dhps | protein | 267 | 51% helix, 17% strand | B8FW00 |
Ligands and binding sites
- THG · (6S)-5,6,7,8-tetrahydrofolate · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 304 | 0.55 | 0.75 | 39 | THG |
| 2 | 264 | 0.52 | 0.75 | 32 | THG |
| 3 | 146 | 0.52 | 0.80 | 28 | empty |
| 4 | 83 | 0.41 | 0.78 | 23 | empty |
| 5 | 86 | 0.40 | 0.78 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 1472 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 4O1F · Structure of a methyltransferase component in complex with THF involved in O-demethylation · 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
- Every structure of UniProt B8FW00
- Elsewhere: RCSB PDB 4O1F · PDBe 4O1F · UniProt B8FW00
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