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Crystal structure of inactive mycobacterium tuberculosis thymidylate kinase complexed with thymidine monophosphate (tmp) at pH 4.6 (resolution 1.85 a)
Analyse Crystal structure of inactive mycobacterium tuberculosis thymidylate kinase… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1N5I
- Type
- protein
- Length
- 208 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thymidylate kinase
- EC
- 2.7.4.9
- UniProt
- O05891
- Ligands
- TMP, ATP, SO4
- Pockets
- 2 · best druggability 0.65
Structure
x-ray diffraction · 1 distinct chain · 55% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Thymidylate kinase (EC 2.7.4.9) | protein | 208 | 55% helix, 12% strand | O05891 |
Ligands and binding sites
- TMP · Thymidine-5'-phosphate · ligand · chains A
- ATP · Adenosine-5'-triphosphate · ligand · chains A
- SO4 · Sulfate ion · ion · 2 copies · chains A
- FLC · Citrate anion · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 296 | 0.65 | 0.82 | 39 | SO4, FLC, TMP |
| 2 | 70 | 0.40 | 0.79 | 25 | empty |
Compared structures
- 1N5I · Crystal structure of inactive mycobacterium tuberculosis thymidylate kinase complexed… · 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 O05891
- Elsewhere: RCSB PDB 1N5I · PDBe 1N5I · UniProt O05891
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