Research workbench
The tuberculosis drug SQ109 inhibits trypanosoma cruzi cell proliferation and acts synergistically with posaconazole
Analyse The tuberculosis drug SQ109 inhibits trypanosoma cruzi cell proliferation and… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3WSB
- Type
- protein
- Length
- 1,364 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Farnesyltransferase, putative
- EC
- 2.5.1.21
- UniProt
- Q4CWB4
- Ligands
- FPS, RWZ
- Pockets
- 8 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 75% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Farnesyltransferase, putative (EC 2.5.1.21) | protein | 341 | 75% helix, 0% strand | Q4CWB4 |
Ligands and binding sites
- FPS · S-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] trihydrogen thiodiphosphate · ligand · 4 copies · chains A, B, C, D
- RWZ · N-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-N'-[(1R,3S,5R, 7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]ethane-1,2-diamine · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1168 | 0.82 | 0.83 | 81 | FPS, RWZ |
| 2 | 1114 | 0.80 | 0.81 | 76 | FPS, RWZ |
| 3 | 1026 | 0.79 | 0.81 | 80 | FPS, RWZ |
| 4 | 968 | 0.78 | 0.80 | 60 | FPS, RWZ |
| 5 | 833 | 0.71 | 0.77 | 73 | empty |
Interfaces
5 interfaces between chains.
- A–C · 393 Ų buried · 3 hydrogen bonds · protein-protein
- B–C · 304 Ų buried · 2 hydrogen bonds · protein-protein
- C–D · 262 Ų buried · 1 hydrogen bond · protein-protein
- A–B · 202 Ų buried · 6 hydrogen bonds · protein-protein
- B–D · 19 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 3WSB · The Tuberculosis Drug SQ109 Inhibits Trypanosoma cruzi Cell Proliferation and acts… · 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 Q4CWB4
- Elsewhere: RCSB PDB 3WSB · PDBe 3WSB · UniProt Q4CWB4
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