MolNFT v1 · #91890 · protein
Crystal structure of mycobacterium tuberculosis thya in complex with ump and pemetrexed
4FQS · Thymidylate synthase: “Crystal structure of mycobacterium tuberculosis thya in complex with ump and pemetrexed”. X-ray diffraction, 2 ligands (UMP, LYA), 6 pockets (best druggability 0.76). MolNFT v1 #91890 on GenesisL1: 3D…
- PDB
- 4FQS
- Type
- protein
- Length
- 526 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thymidylate synthase
- EC
- 2.1.1.45
- UniProt
- P67044
- Ligands
- UMP, LYA
- Pockets
- 6 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 36% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Thymidylate synthase (EC 2.1.1.45) | protein | 263 | 36% helix, 26% strand | P67044 |
Ligands and binding sites
- UMP · 2'-deoxyuridine 5'-monophosphate · ligand · 2 copies · chains A, B
- LYA · 2-{4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)-ethyl]-benzoylamino}-pentanedioic 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 | 397 | 0.76 | 0.86 | 44 | UMP, LYA |
| 2 | 398 | 0.76 | 0.85 | 45 | UMP, LYA |
| 3 | 124 | 0.43 | 0.76 | 16 | empty |
| 4 | 112 | 0.43 | 0.77 | 15 | empty |
| 5 | 64 | 0.31 | 0.75 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 2178 Ų buried · 38 hydrogen bonds · protein-protein
Compared structures
- 4FQS · Crystal Structure of Mycobacterium tuberculosis ThyA in complex with UMP and Pemetrexed · 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 P67044
- Elsewhere: RCSB PDB 4FQS · PDBe 4FQS · UniProt P67044
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