MolNFT v1 · #97836 · protein
Topoisomerase IV ATP binding domain of francisella tularensis in complex with a small molecule inhibitor
4KQV · Topoisomerase IV, subunit B: “Topoisomerase IV ATP binding domain of francisella tularensis in complex with a small molecule inhibitor”. X-ray diffraction, 2 ligands (DOO, IOD), 4 pockets (best druggability 0.63). MolNFT v1 #97836…
- PDB
- 4KQV
- Type
- protein
- Length
- 551 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Topoisomerase IV, subunit B
- EC
- 5.99.1.3
- UniProt
- Q2A1P5
- Ligands
- DOO, IOD
- Pockets
- 4 · best druggability 0.63
Structure
x-ray diffraction · 2 distinct chains · 31% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Topoisomerase IV, subunit B (EC 5.99.1.3) | protein | 355 | 33% helix, 29% strand | Q2A1P5 |
| B | Topoisomerase IV, subunit B (EC 5.99.1.3) | protein | 196 | 28% helix, 34% strand | Q2A1P5 |
Ligands and binding sites
- DOO · 6-fluoro-4-[(3aR,6aR)-hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-N-methyl-2-[(2-methylpyrimidin-5-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine · ligand · 2 copies · chains A, B
- IOD · Iodide ion · ion · 8 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 428 | 0.63 | 0.77 | 51 | DOO |
| 2 | 152 | 0.51 | 0.79 | 29 | DOO |
| 3 | 108 | 0.48 | 0.80 | 23 | empty |
| 4 | 94 | 0.32 | 0.72 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 37 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4KQV · Topoisomerase iv atp binding domain of francisella tularensis in complex with a small… · 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 Q2A1P5
- Elsewhere: RCSB PDB 4KQV · PDBe 4KQV · UniProt Q2A1P5
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.