Research workbench
Mycobacterium tuberculosis dihydrofolate reductase in complex with ethyl 2-methyl thiazole-4-CARBOXYLATE(FRAGMENT 3)
Analyse Mycobacterium tuberculosis dihydrofolate reductase in complex with ethyl… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6VS8
- Type
- protein
- Length
- 318 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydrofolate reductase
- EC
- 1.5.1.3
- UniProt
- A0A0E8UVJ4
- Ligands
- NAP, RJY, CO, SO4, PO4
- Pockets
- 3 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 19% helix, 35% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Dihydrofolate reductase (EC 1.5.1.3) | protein | 159 | 19% helix, 35% strand | A0A0E8UVJ4 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- RJY · ethyl 2-methyl-1,3-thiazole-4-carboxylate · ligand · 2 copies · chains A, B
- CO · Cobalt (II) ion · metal · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 4 copies · chains A, B
- PO4 · Phosphate ion · ion · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 503 | 0.73 | 0.82 | 45 | NAP, RJY |
| 2 | 527 | 0.71 | 0.80 | 45 | NAP, PO4, RJY |
| 3 | 152 | 0.64 | 0.86 | 38 | empty |
Interfaces
1 interface between chains.
- A–B · 893 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 6VS8 · Mycobacterium tuberculosis dihydrofolate reductase in complex with ethyl 2-methyl… · 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 6VS8 · PDBe 6VS8 · UniProt A0A0E8UVJ4
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