MolNFT v1 · #60981 · protein
Structural analysis of a holo enzyme complex of mouse dihydrofolate reductase with NADPH and a ternary complex wtih the potent and selective inhibitor 2,4-diamino-6-(2'-HYDROXYDIBENZ[B,F]AZEPIN-5-yl) methylpteridine
3D80: “Structural analysis of a holo enzyme complex of mouse dihydrofolate reductase with NADPH and a ternary…”. X-ray diffraction, 2 ligands (NDP, Q22), 2 pockets (best druggability 0.71). MolNFT v1 #60981 on GenesisL1: 3D structure…
- PDB
- 3D80
- Type
- protein
- Length
- 186 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydrofolate reductase
- EC
- 1.5.1.3
- UniProt
- P00375
- Ligands
- NDP, Q22
- Pockets
- 2 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 23% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dihydrofolate reductase (EC 1.5.1.3) | protein | 186 | 23% helix, 30% strand | P00375 |
Ligands and binding sites
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- Q22 · (4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol · ligand · chains A
- GOL · Glycerol · additive · 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 | 522 | 0.71 | 0.80 | 49 | NDP, Q22 |
| 2 | 53 | 0.41 | 0.82 | 16 | empty |
Compared structures
- 3D80 · Structural Analysis of a Holo Enzyme Complex of Mouse Dihydrofolate Reductase with NADPH… · the same entry in another collection · chain A against A, TM-score 1.00
- P00375 · AlphaFold monomer V2.0 prediction for dihydrofolate reductase (P00375) · a predicted model of the same protein · chain A against A, TM-score 0.97
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 P00375
- Elsewhere: RCSB PDB 3D80 · PDBe 3D80 · UniProt P00375
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