MolNFT v1 · #91557 · protein
Allosteric peptidic inhibitor of human thymidylate synthase that stabilizes inactive conformation of the enzyme.
4FGT: “Allosteric peptidic inhibitor of human thymidylate synthase that stabilizes inactive conformation of the…”. X-ray diffraction, 1 ligand (SO4), 3 pockets (best druggability 0.68). MolNFT v1 #91557 on GenesisL1: 3D structure, binding…
- PDB
- 4FGT
- Type
- protein
- Length
- 271 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thymidylate synthase; Cg peptide
- EC
- 2.1.1.45
- UniProt
- P04818
- Ligands
- SO4
- Pockets
- 3 · best druggability 0.68
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Thymidylate synthase (EC 2.1.1.45) | protein | 267 | 33% helix, 25% strand | P04818 |
| D | Cg peptide | protein | 4 | 0% helix, 0% strand | — |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 3 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 602 | 0.68 | 0.77 | 53 | empty |
| 2 | 95 | 0.40 | 0.77 | 14 | empty |
| 3 | 58 | 0.28 | 0.73 | 15 | empty |
Interfaces
1 interface between chains.
- A–D · 186 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 2 modified, 1 disulfide (artifact, disulfide).
Compared structures
- 4FGT · Allosteric peptidic inhibitor of human thymidylate synthase that stabilizes inactive… · 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 P04818
- Elsewhere: RCSB PDB 4FGT · PDBe 4FGT · UniProt P04818
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.