MolNFT v1 · #135544 · protein
Crystal structure of mycobacterium tuberculosis dihydrofolate reductase bound to NADP and P218 inhibitor
5U26: “Crystal structure of mycobacterium tuberculosis dihydrofolate reductase bound to NADP and P218 inhibitor”. X-ray diffraction, 3 ligands (MMV, NAP, SO4), 1 pocket (best druggability 0.73). MolNFT v1 #135544 on GenesisL1: 3D…
- PDB
- 5U26
- Type
- protein
- Length
- 166 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydrofolate reductase
- EC
- 1.5.1.3
- UniProt
- A0A0E8UVJ4
- Ligands
- MMV, NAP, SO4
- Pockets
- 1 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 20% helix, 33% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dihydrofolate reductase (EC 1.5.1.3) | protein | 166 | 20% helix, 33% strand | A0A0E8UVJ4 |
Ligands and binding sites
- MMV · 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl) oxy]propoxy}phenyl)propanoic acid · ligand · chains A
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- SO4 · Sulfate ion · ion · 2 copies · chains A
- EDO · 1,2-ethanediol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 493 | 0.73 | 0.82 | 49 | MMV, NAP, EDO |
Compared structures
- 5U26 · Crystal Structure of Mycobacterium tuberculosis Dihydrofolate Reductase Bound to NADP and… · 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 A0A0E8UVJ4
- Elsewhere: RCSB PDB 5U26 · PDBe 5U26 · UniProt A0A0E8UVJ4
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