MolNFT v1 · #71381 · protein
Crystal structure of the 6-hyroxymethyl-7,8-dihydropterin pyrophosphokinase dihydropteroate synthase bifunctional enzyme from francisella tularensis
3MCN · 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine…: “Crystal structure of the 6-hyroxymethyl-7,8-dihydropterin pyrophosphokinase dihydropteroate synthase…”. X-ray diffraction, 2 ligands (B57, MG), 10 pockets (best druggability…
- PDB
- 3MCN
- Type
- protein
- Length
- 740 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine PYROPHOSPHOKINASE/DIHYDROPTEROATE…
- UniProt
- Q2A2W3
- Ligands
- B57, MG
- Pockets
- 10 · best druggability 0.66
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine PYROPHOSPHOKINASE/DIHYDROPTEROATE synthase | protein | 355 | 39% helix, 22% strand | Q2A2W3 |
| B | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine PYROPHOSPHOKINASE/DIHYDROPTEROATE synthase | protein | 385 | 42% helix, 21% strand | Q2A2W3 |
Ligands and binding sites
- B57 · 2,6-diamino-5-nitropyrimidin-4(3H)-one · ligand · 2 copies · chains B
- MG · Magnesium ion · metal · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 343 | 0.66 | 0.80 | 43 | B57 |
| 2 | 310 | 0.65 | 0.81 | 30 | empty |
| 3 | 372 | 0.58 | 0.76 | 41 | empty |
| 4 | 187 | 0.52 | 0.77 | 23 | empty |
| 5 | 218 | 0.50 | 0.76 | 23 | empty |
Interfaces
1 interface between chains.
- A–B · 365 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 3MCN · Crystal Structure of the 6-hyroxymethyl-7,8-dihydropterin pyrophosphokinase… · 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 Q2A2W3
- Elsewhere: RCSB PDB 3MCN · PDBe 3MCN · UniProt Q2A2W3
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