Research workbench
Structural studies of pterin-based inhibitors of dihydropteroate synthase
Analyse Structural studies of pterin-based inhibitors of dihydropteroate synthase in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3H2N
- Type
- protein
- Length
- 529 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydropteroate synthase
- EC
- 2.5.1.15
- UniProt
- B1UXN2
- Ligands
- B62, SO4
- Pockets
- 2 · best druggability 0.56
Structure
x-ray diffraction · 2 distinct chains · 49% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dihydropteroate synthase (EC 2.5.1.15) | protein | 265 | 48% helix, 15% strand | B1UXN2 |
| B | Dihydropteroate synthase (EC 2.5.1.15) | protein | 264 | 49% helix, 15% strand | B1UXN2 |
Ligands and binding sites
- B62 · (6R)-2-amino-6-methyl-5,6,7,8-tetrahydropteridin-4(3H)-one · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 8 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 261 | 0.56 | 0.78 | 39 | B62, SO4 |
| 2 | 190 | 0.53 | 0.79 | 30 | B62, SO4 |
Interfaces
1 interface between chains.
- A–B · 336 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 3H2N · Structural Studies of Pterin-Based Inhibitors of Dihydropteroate Synthase · 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 B1UXN2
- Elsewhere: RCSB PDB 3H2N · PDBe 3H2N · UniProt B1UXN2
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