Research workbench
Crystal structure of DHFR in 20% Isopropanol
Analyse Crystal structure of DHFR in 20% Isopropanol in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5E8Q
- Type
- protein
- Length
- 318 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 1.8
- Source
- Escherichia coli
- Molecule
- Dihydrofolate reductase
- EC
- 1.5.1.3
- UniProt
- C3TR70
- Ligands
- FOL, CA, CL
- Pockets
- 4 · best druggability 0.77
Structure
x-ray diffraction · resolution 1.8 · 1 distinct chain · 26% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B, A | Dihydrofolate reductase (EC 1.5.1.3) | protein | 159 | 26% helix, 31% strand | C3TR70 |
Ligands and binding sites
- FOL · Folic acid · ligand · 2 copies · chains B, A
- CA · Calcium ion · metal · chains B
- CL · Chloride ion · ion · 4 copies · chains B, A
- IPA · Isopropyl alcohol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 533 | 0.77 | 0.84 | 46 | FOL, CL |
| 2 | 524 | 0.74 | 0.82 | 48 | FOL, CL |
| 3 | 60 | 0.29 | 0.74 | 18 | empty |
| 4 | 69 | 0.29 | 0.73 | 16 | IPA |
Interfaces
1 interface between chains.
- B–A · 581 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 5E8Q · Crystal structure of DHFR in 20% isopropanol · 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 C3TR70
- Elsewhere: RCSB PDB 5E8Q · PDBe 5E8Q · UniProt C3TR70
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