MolNFT v1 · #23297 · protein
Contributions of orientation and hydrogen bonding to catalysis in asn- 229 mutants of thymidylate synthase
1TVW: “Contributions of orientation and hydrogen bonding to catalysis in asn- 229 mutants of thymidylate synthase”. X-ray diffraction, 2 ligands (UMP, CB3), 1 pocket (best druggability 0.76). MolNFT v1 #23297 on GenesisL1: 3D structure…
- PDB
- 1TVW
- Type
- protein
- Length
- 316 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thymidylate synthase
- EC
- 2.1.1.45
- UniProt
- P00469
- Ligands
- UMP, CB3
- Pockets
- 1 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Thymidylate synthase (EC 2.1.1.45) | protein | 316 | 41% helix, 22% strand | P00469 |
Ligands and binding sites
- UMP · 2'-deoxyuridine 5'-monophosphate · ligand · chains A
- CB3 · 10-propargyl-5,8-dideazafolic acid · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 847 | 0.76 | 0.80 | 76 | UMP, CB3 |
Compared structures
- 1TVW · Contributions of orientation and hydrogen bonding to catalysis in asn-229 mutants of… · the same entry in another collection · chain A against A, TM-score 1.00
- P00469 · AlphaFold monomer V2.0 prediction for thymidylate synthase (P00469) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 P00469
- Elsewhere: RCSB PDB 1TVW · PDBe 1TVW · UniProt P00469
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