MolNFT v1 · #11500 · protein
The crystal structure of the binary complex between folinic acid (leucovorin) and E. COLI dihydrofolate reductase
1JOL: “The crystal structure of the binary complex between folinic acid (leucovorin) and E. COLI dihydrofolate…”. X-ray diffraction, 3 ligands (FFO, CA, CL), 3 pockets (best druggability 0.77). MolNFT v1 #11500 on GenesisL1: 3D structure…
- PDB
- 1JOL
- Type
- protein
- Length
- 318 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydrofolate reductase
- EC
- 1.5.1.3
- UniProt
- P0ABQ4
- Ligands
- FFO, CA, CL
- Pockets
- 3 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 26% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Dihydrofolate reductase (EC 1.5.1.3) | protein | 159 | 26% helix, 32% strand | P0ABQ4 |
Ligands and binding sites
- FFO · N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid · ligand · 2 copies · chains A, B
- CA · Calcium ion · metal · chains B
- CL · Chloride ion · ion · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 546 | 0.77 | 0.84 | 46 | CL, FFO |
| 2 | 604 | 0.74 | 0.81 | 46 | CL, FFO |
| 3 | 83 | 0.33 | 0.75 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 568 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 1JOL · The crystal structure of the binary complex between folinic acid (leucovorin) and E. COLI… · the same entry in another collection · chain A against A, TM-score 1.00
- P0ABQ4 · AlphaFold monomer V2.0 prediction for dihydrofolate reductase (P0ABQ4) · a predicted model of the same protein · chain B 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 P0ABQ4
- Elsewhere: RCSB PDB 1JOL · PDBe 1JOL · UniProt P0ABQ4
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