MolNFT v1 · #34477 · protein
Crystal structures of recombinant human dihydrofolate reductase complexed with folate and 5-deazofolate
2DHF: “Crystal structures of recombinant human dihydrofolate reductase complexed with folate and 5-deazofolate”. X-ray diffraction, 1 ligand (DZF), 3 pockets (best druggability 0.72). MolNFT v1 #34477 on GenesisL1: 3D structure, binding…
- PDB
- 2DHF
- Type
- protein
- Length
- 364 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydrofolate reductase
- EC
- 1.5.1.3
- UniProt
- P00374
- Ligands
- DZF
- Pockets
- 3 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 21% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Dihydrofolate reductase (EC 1.5.1.3) | protein | 182 | 21% helix, 32% strand | P00374 |
Ligands and binding sites
- DZF · 5-deazafolic acid · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 390 | 0.72 | 0.83 | 50 | DZF |
| 2 | 417 | 0.72 | 0.82 | 47 | DZF |
| 3 | 264 | 0.59 | 0.79 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 608 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 2DHF · Crystal structures of recombinant human dihydrofolate reductase complexed with folate and… · the same entry in another collection · chain A against A, TM-score 1.00
- P00374 · AlphaFold monomer V2.0 prediction for dihydrofolate reductase (P00374) · a predicted model of the same protein · chain A 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 P00374
- Elsewhere: RCSB PDB 2DHF · PDBe 2DHF · UniProt P00374
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