MolNFT v1 · #68370 · protein
Crystal structure of putative dihydrofolate reductase (YP_805003.1) from pediococcus pentosaceus atcc 25745 at 1.90 a resolution
3JTW: “Crystal structure of putative dihydrofolate reductase (YP_805003.1) from pediococcus pentosaceus atcc 25745…”. X-ray diffraction, 2 ligands (UNL, SO4), 7 pockets (best druggability 0.69). MolNFT v1 #68370 on GenesisL1: 3D structure…
- PDB
- 3JTW
- Type
- protein
- Length
- 348 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydrofolate reductase
- UniProt
- Q03E11
- Ligands
- UNL, SO4
- Pockets
- 7 · best druggability 0.69
Structure
x-ray diffraction · 2 distinct chains · 22% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dihydrofolate reductase | protein | 176 | 23% helix, 34% strand | Q03E11 |
| B | Dihydrofolate reductase | protein | 172 | 22% helix, 34% strand | Q03E11 |
Ligands and binding sites
- UNL · Unknown ligand · ligand · chains A
- SO4 · Sulfate ion · ion · 4 copies · chains A, B
- EDO · 1,2-ethanediol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 520 | 0.69 | 0.79 | 38 | UNL, SO4 |
| 2 | 464 | 0.63 | 0.76 | 42 | SO4 |
| 3 | 163 | 0.44 | 0.75 | 22 | empty |
| 4 | 74 | 0.39 | 0.78 | 12 | empty |
| 5 | 77 | 0.37 | 0.76 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 156 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 modified (engineered).
Compared structures
- 3JTW · Crystal structure of Putative dihydrofolate reductase (YP_805003.1) from PEDIOCOCCUS… · 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 Q03E11
- Elsewhere: RCSB PDB 3JTW · PDBe 3JTW · UniProt Q03E11
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