MolNFT v1 · #6167 · protein
Crystal structure of E. COLI thymidylate synthase complexed with tosyl-D-proline
1F4E: “Crystal structure of E. COLI thymidylate synthase complexed with tosyl-D-proline”. X-ray diffraction, 2 ligands (TPR, SO4), 2 pockets (best druggability 0.68). MolNFT v1 #6167 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 1F4E
- Type
- protein
- Length
- 264 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thymidylate synthase
- EC
- 2.1.1.45
- UniProt
- P0A884
- Ligands
- TPR, SO4
- Pockets
- 2 · best druggability 0.68
Structure
x-ray diffraction · 1 distinct chain · 35% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Thymidylate synthase (EC 2.1.1.45) | protein | 264 | 35% helix, 27% strand | P0A884 |
Ligands and binding sites
- TPR · Tosyl-D-proline · ligand · 2 copies · chains A
- SO4 · Sulfate ion · ion · 4 copies · chains A
- GOL · Glycerol · additive · 3 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 584 | 0.68 | 0.77 | 50 | TPR |
| 2 | 59 | 0.28 | 0.74 | 15 | empty |
Modifications
Observed in the structure: 1 modified (carboxylation).
Compared structures
- 1F4E · Crystal structure of E. COLI thymidylate synthase complexed with tosyl-D-proline · the same entry in another collection · chain A against A, TM-score 1.00
- P0A884 · AlphaFold monomer V2.0 prediction for thymidylate synthase (P0A884) · 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 P0A884
- Elsewhere: RCSB PDB 1F4E · PDBe 1F4E · UniProt P0A884
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