MolNFT v1 · #90956 · protein
Crystal structure of mouse thymidylate sythase in ternary complex with N(4)-hydroxy-2'-deoxycytidine-5'-monophosphate and the cofactor product, dihydrofolate
4EZ8 · Thymidylate synthase: “Crystal structure of mouse thymidylate sythase in ternary complex with…”. X-ray diffraction, 2 ligands (NOH, DHF), 1 pocket (best druggability 0.76). MolNFT v1 #90956 on GenesisL1: 3D structure, binding sites…
- PDB
- 4EZ8
- Type
- protein
- Length
- 287 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thymidylate synthase
- EC
- 2.1.1.45
- UniProt
- P07607
- Ligands
- NOH, DHF
- Pockets
- 1 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 33% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Thymidylate synthase (EC 2.1.1.45) | protein | 287 | 33% helix, 23% strand | P07607 |
Ligands and binding sites
- NOH · 2'-deoxy-N-hydroxycytidine 5'-(dihydrogen phosphate) · ligand · chains A
- DHF · Dihydrofolic acid · ligand · chains A
- GOL · Glycerol · additive · 2 copies · 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 | 511 | 0.76 | 0.83 | 49 | NOH, DHF |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 4EZ8 · Crystal structure of mouse thymidylate sythase in ternary complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- P07607 · AlphaFold monomer V2.0 prediction for thymidylate synthase (P07607) · 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 P07607
- Elsewhere: RCSB PDB 4EZ8 · PDBe 4EZ8 · UniProt P07607
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