Research workbench
Thymidylate synthase ternary complex with fdump and methylenetetrahydrofolate
Analyse Thymidylate synthase ternary complex with fdump and methylenetetrahydrofolate in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1TLS
- Type
- protein
- Length
- 528 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thymidylate synthase
- EC
- 2.1.1.45
- UniProt
- P00470
- Ligands
- UFP, C2F
- Pockets
- 6 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 34% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Thymidylate synthase (EC 2.1.1.45) | protein | 264 | 34% helix, 26% strand | P00470 |
Ligands and binding sites
- UFP · 5-fluoro-2'-deoxyuridine-5'-monophosphate · ligand · 2 copies · chains A, B
- C2F · 5-methyl-5,6,7,8-tetrahydrofolic acid · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 441 | 0.76 | 0.85 | 45 | UFP, C2F |
| 2 | 420 | 0.75 | 0.85 | 43 | UFP, C2F |
| 3 | 94 | 0.40 | 0.77 | 18 | empty |
| 4 | 108 | 0.40 | 0.76 | 17 | empty |
| 5 | 102 | 0.40 | 0.76 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 2373 Ų buried · 29 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent, 2 modified (covalent ligand, carboxylation).
Compared structures
- 1TLS · Thymidylate synthase ternary complex with fdump and methylenetetrahydrofolate · 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 P00470
- Elsewhere: RCSB PDB 1TLS · PDBe 1TLS · UniProt P00470
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