MolNFT v1 · #76768 · protein
Crystal structure of N10-formyltetrahydrofolate synthetase with atpgs
3QUS · Formate--tetrahydrofolate ligase: “Crystal structure of N10-formyltetrahydrofolate synthetase with atpgs”. X-ray diffraction, 4 ligands (AGS, TOE, MAE), 7 pockets (best druggability 0.71). MolNFT v1 #76768 on GenesisL1: 3D…
- PDB
- 3QUS
- Type
- protein
- Length
- 1,099 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Formate--tetrahydrofolate ligase
- EC
- 6.3.4.3
- UniProt
- P21164
- Ligands
- AGS, TOE, MAE, SO4
- Pockets
- 7 · best druggability 0.71
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Formate--tetrahydrofolate ligase (EC 6.3.4.3) | protein | 550 | 39% helix, 17% strand | P21164 |
| B | Formate--tetrahydrofolate ligase (EC 6.3.4.3) | protein | 549 | 40% helix, 19% strand | P21164 |
Ligands and binding sites
- AGS · Phosphothiophosphoric acid-adenylate ester · ligand · 2 copies · chains A, B
- TOE · 2-[2-(2-methoxy-ethoxy)-ethoxy]-ethoxyl · ligand · 2 copies · chains A
- MAE · Maleic acid · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 6 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 482 | 0.71 | 0.81 | 71 | MAE |
| 2 | 296 | 0.70 | 0.84 | 38 | empty |
| 3 | 759 | 0.69 | 0.76 | 58 | SO4, AGS |
| 4 | 345 | 0.68 | 0.82 | 43 | empty |
| 5 | 678 | 0.66 | 0.75 | 48 | SO4, AGS |
Interfaces
1 interface between chains.
- A–B · 3039 Ų buried · 34 hydrogen bonds · protein-protein
Compared structures
- 3QUS · Crystal Structure of N10-Formyltetrahydrofolate Synthetase with ATPgS · the same entry in another collection · chain A against A, TM-score 1.00
- P21164 · AlphaFold monomer V2.0 prediction for formate--tetrahydrofolate ligase (P21164) · a predicted model of the same protein · 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 P21164
- Elsewhere: RCSB PDB 3QUS · PDBe 3QUS · UniProt P21164
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