MolNFT v1 · #54669 · protein
Structure of mycobacterium smegmatis putative reductase MS0308
2XW7 · Dihydrofolate reductase: “Structure of mycobacterium smegmatis putative reductase MS0308”. X-ray diffraction, 2 ligands (NDP, NA), 2 pockets (best druggability 0.72). MolNFT v1 #54669 on GenesisL1: 3D structure, binding sites and…
- PDB
- 2XW7
- Type
- protein
- Length
- 349 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydrofolate reductase
- UniProt
- A0QP85
- Ligands
- NDP, NA
- Pockets
- 2 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 24% helix, 33% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dihydrofolate reductase | protein | 175 | 24% helix, 33% strand | A0QP85 |
| B | Dihydrofolate reductase | protein | 174 | 24% helix, 33% strand | A0QP85 |
Ligands and binding sites
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- NA · Sodium ion · metal · chains A
- PG4 · Tetraethylene glycol · additive · 2 copies · chains B, A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 602 | 0.72 | 0.80 | 43 | PG4, NDP |
| 2 | 550 | 0.71 | 0.79 | 42 | PG4, NDP |
Interfaces
1 interface between chains.
- A–B · 1455 Ų buried · 31 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 2XW7 · Structure of Mycobacterium smegmatis putative reductase MS0308 · 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 A0QP85
- Elsewhere: RCSB PDB 2XW7 · PDBe 2XW7 · UniProt A0QP85
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