MolNFT v1 · #167682 · protein
Mycobacterium tuberculosis dihydrofolate reductase in complex with 5- methyl-1-phenyl-1H-pyrazole-4-carboxylic acid (fragment 1)
6VS5: “Mycobacterium tuberculosis dihydrofolate reductase in complex with 5…”. X-ray diffraction, 4 ligands (9FH, NDP, CO), 3 pockets (best druggability 0.73). MolNFT v1 #167682 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6VS5
- 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
- 9FH, NDP, CO, 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
- 9FH · 5-methyl-1-phenyl-pyrazole-4-carboxylic acid · ligand · 4 copies · chains A, B
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- CO · Cobalt (II) ion · metal · 2 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 | 523 | 0.73 | 0.82 | 46 | 9FH, NDP |
| 2 | 532 | 0.73 | 0.81 | 48 | 9FH, NDP |
| 3 | 266 | 0.73 | 0.87 | 46 | empty |
Interfaces
1 interface between chains.
- A–B · 817 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 6VS5 · Mycobacterium tuberculosis dihydrofolate reductase in complex with… · 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 6VS5 · PDBe 6VS5 · UniProt A0A0E8UVJ4
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