MolNFT v1 · #158217 · protein
Structure of dihydrofolate reductase from mycobacterium tuberculosis in complex with NADPH and dihydrofolate
6NND: “Structure of dihydrofolate reductase from mycobacterium tuberculosis in complex with NADPH and dihydrofolate”. X-ray diffraction, 4 ligands (NDP, DHF, CO), 4 pockets (best druggability 0.73). MolNFT v1 #158217 on GenesisL1: 3D…
- PDB
- 6NND
- 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
- P9WNX1
- Ligands
- NDP, DHF, CO, SO4
- Pockets
- 4 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 21% helix, 33% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Dihydrofolate reductase (EC 1.5.1.3) | protein | 159 | 21% helix, 33% strand | P9WNX1 |
Ligands and binding sites
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- DHF · Dihydrofolic acid · ligand · 2 copies · chains A, B
- CO · Cobalt (II) ion · metal · 3 copies · chains A, B
- SO4 · Sulfate ion · ion · 6 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 438 | 0.73 | 0.83 | 46 | NDP, DHF |
| 2 | 471 | 0.71 | 0.81 | 46 | NDP, DHF |
| 3 | 187 | 0.65 | 0.85 | 42 | CO |
| 4 | 58 | 0.64 | 0.94 | 21 | CO |
Interfaces
1 interface between chains.
- A–B · 895 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 6NND · Structure of Dihydrofolate reductase from Mycobacterium tuberculosis in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- P9WNX1 · AlphaFold monomer V2.0 prediction for dihydrofolate reductase (P9WNX1) · a predicted model of the same protein · chain B against A, TM-score 0.99
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 P9WNX1
- Elsewhere: RCSB PDB 6NND · PDBe 6NND · UniProt P9WNX1
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.