MolNFT v1 · #61075 · protein
Crystal structure of the ternary mtx NADPH complex of bacillus anthracis dihydrofolate reductase
3DAT: “Crystal structure of the ternary mtx NADPH complex of bacillus anthracis dihydrofolate reductase”. X-ray diffraction, 2 ligands (MTX, NDP), 1 pocket (best druggability 0.70). MolNFT v1 #61075 on GenesisL1: 3D structure, binding…
- PDB
- 3DAT
- Type
- protein
- Length
- 161 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydrofolate reductase
- EC
- 1.5.1.3
- UniProt
- Q81R22
- Ligands
- MTX, NDP
- Pockets
- 1 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 17% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dihydrofolate reductase (EC 1.5.1.3) | protein | 161 | 17% helix, 31% strand | Q81R22 |
Ligands and binding sites
- MTX · Methotrexate · ligand · chains A
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 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 | 403 | 0.70 | 0.82 | 43 | MTX, NDP |
Compared structures
- 3DAT · Crystal structure of the ternary MTX NADPH complex of Bacillus anthracis dihydrofolate… · 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 Q81R22
- Elsewhere: RCSB PDB 3DAT · PDBe 3DAT · UniProt Q81R22
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