MolNFT v1 · #93134 · protein
T. maritima fdts (E144R mutant) with FAD and folate
4GTE · Thymidylate synthase thyx: “T. maritima fdts (E144R mutant) with FAD and folate”. X-ray diffraction, 2 ligands (FAD, MEF), 4 pockets (best druggability 0.88). MolNFT v1 #93134 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 4GTE
- Type
- protein
- Length
- 860 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thymidylate synthase thyx
- EC
- 2.1.1.148
- UniProt
- Q9WYT0
- Ligands
- FAD, MEF
- Pockets
- 4 · best druggability 0.88
Structure
x-ray diffraction · 4 distinct chains · 51% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Thymidylate synthase thyx (EC 2.1.1.148) | protein | 215 | 51% helix, 18% strand | Q9WYT0 |
| B | Thymidylate synthase thyx (EC 2.1.1.148) | protein | 214 | 52% helix, 18% strand | Q9WYT0 |
| C | Thymidylate synthase thyx (EC 2.1.1.148) | protein | 217 | 51% helix, 18% strand | Q9WYT0 |
| D | Thymidylate synthase thyx (EC 2.1.1.148) | protein | 214 | 52% helix, 18% strand | Q9WYT0 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 4 copies · chains A, C, D, B
- MEF · N-({4-[(6aR)-3-amino-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]phenyl}carbonyl)-L-glutamic acid · ligand · 2 copies · chains B, C, A, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 975 | 0.88 | 0.90 | 103 | FAD |
| 2 | 442 | 0.81 | 0.89 | 47 | empty |
| 3 | 376 | 0.77 | 0.87 | 42 | FAD, MEF |
| 4 | 360 | 0.77 | 0.87 | 42 | FAD, MEF |
Interfaces
6 interfaces between chains.
- A–D · 2222 Ų buried · 25 hydrogen bonds · protein-protein
- B–C · 2187 Ų buried · 25 hydrogen bonds · protein-protein
- C–D · 1593 Ų buried · 22 hydrogen bonds · protein-protein
- A–B · 1553 Ų buried · 18 hydrogen bonds · protein-protein
- A–C · 277 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 4GTE · T. Maritima FDTS (E144R mutant) with FAD and Folate · 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 Q9WYT0
- Elsewhere: RCSB PDB 4GTE · PDBe 4GTE · UniProt Q9WYT0
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