Research workbench
Crystal structure of mycobacterium tuberculosis thya in complex with ump and pemetrexed
Analyse Crystal structure of mycobacterium tuberculosis thya in complex with ump and… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- 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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