MolNFT v1 · #146810 · protein
Dihydrofolate reductase (DHFR) of aspergillus flavus in complex with a small molecule inhibitor
6DTC: “Dihydrofolate reductase (DHFR) of aspergillus flavus in complex with a small molecule inhibitor”. X-ray diffraction, 3 ligands (NAP, H9G, SO4), 2 pockets (best druggability 0.70). MolNFT v1 #146810 on GenesisL1: 3D structure…
- PDB
- 6DTC
- Type
- protein
- Length
- 244 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydrofolate reductase
- UniProt
- B8NBN5
- Ligands
- NAP, H9G, SO4
- Pockets
- 2 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 34% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dihydrofolate reductase | protein | 244 | 34% helix, 30% strand | B8NBN5 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- H9G · (3R)-3-methyl-4-[3-(1H-tetrazol-5-yl)phenoxy]-2,3-dihydrofuro[2,3-f]quinazoline-7,9-diamine · ligand · chains A
- SO4 · Sulfate ion · ion · 3 copies · chains 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 418 | 0.70 | 0.81 | 43 | NAP, H9G |
| 2 | 115 | 0.43 | 0.77 | 26 | empty |
Compared structures
- 6DTC · Dihydrofolate Reductase (DHFR) of Aspergillus flavus in complex with a small molecule… · 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 B8NBN5
- Elsewhere: RCSB PDB 6DTC · PDBe 6DTC · UniProt B8NBN5
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