MolNFT v1 · #139227 · protein
T18V mutant of thermus thermophilus HB8 thymidylate kinase
5X99: “T18V mutant of thermus thermophilus HB8 thymidylate kinase”. X-ray diffraction, 1 ligand (MG), 3 pockets (best druggability 0.51). MolNFT v1 #139227 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5X99
- Type
- protein
- Length
- 368 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thymidylate kinase
- EC
- 2.7.4.9
- UniProt
- Q5SHX3
- Ligands
- MG
- Pockets
- 3 · best druggability 0.51
Structure
x-ray diffraction · 2 distinct chains · 54% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Thymidylate kinase (EC 2.7.4.9) | protein | 185 | 55% helix, 15% strand | Q5SHX3 |
| B | Thymidylate kinase (EC 2.7.4.9) | protein | 183 | 53% helix, 15% strand | Q5SHX3 |
Ligands and binding sites
- MG · Magnesium ion · metal · 8 copies · chains A, B
- FMT · Formic acid · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 186 | 0.51 | 0.77 | 27 | empty |
| 2 | 121 | 0.42 | 0.76 | 22 | empty |
| 3 | 57 | 0.38 | 0.80 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 1072 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
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 Q5SHX3
- Elsewhere: RCSB PDB 5X99 · PDBe 5X99 · UniProt Q5SHX3
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