Research workbench
Mtb tmk in complex with compound 23
Analyse Mtb tmk in complex with compound 23 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4UNR
- Type
- protein
- Length
- 374 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thymidylate kinase
- EC
- 2.7.4.9
- UniProt
- A0A045HB39
- Ligands
- QZE, MG
- Pockets
- 3 · best druggability 0.60
Structure
x-ray diffraction · 2 distinct chains · 54% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Thymidylate kinase (EC 2.7.4.9) | protein | 186 | 54% helix, 13% strand | A0A045HB39 |
| B | Thymidylate kinase (EC 2.7.4.9) | protein | 188 | 53% helix, 13% strand | A0A045HB39 |
Ligands and binding sites
- QZE · 4-[3-cyano-2-oxo-7-(1H-pyrazol-4-yl)-5,6-dihydro-1H-benzo[h]quinolin-4-yl]benzoic acid · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 215 | 0.60 | 0.81 | 22 | QZE |
| 2 | 220 | 0.60 | 0.80 | 22 | QZE |
| 3 | 125 | 0.38 | 0.73 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 868 Ų buried · 20 hydrogen bonds · protein-protein
Compared structures
- 4UNR · Mtb TMK in complex with compound 23 · 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 A0A045HB39
- Elsewhere: RCSB PDB 4UNR · PDBe 4UNR · UniProt A0A045HB39
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