MolNFT v1 · #67128 · protein
Crystal structure of the complex of trypanosoma cruzi farnesyl diphosphate synthase with zoledronate, ipp and MG2+
3IBA · Farnesyl pyrophosphate synthase: “Crystal structure of the complex of trypanosoma cruzi farnesyl diphosphate synthase with zoledronate, ipp and…”. X-ray diffraction, 4 ligands (ZOL, IPE, MG), 3 pockets (best druggability 0.83).…
- PDB
- 3IBA
- Type
- protein
- Length
- 362 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Farnesyl pyrophosphate synthase
- EC
- 2.5.1.10
- UniProt
- Q95WL3
- Ligands
- ZOL, IPE, MG, SO4
- Pockets
- 3 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 74% helix, 1% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Farnesyl pyrophosphate synthase (EC 2.5.1.10) | protein | 362 | 74% helix, 1% strand | Q95WL3 |
Ligands and binding sites
- ZOL · Zoledronic acid · ligand · chains A
- IPE · 3-methylbut-3-enyl trihydrogen diphosphate · ligand · chains A
- MG · Magnesium ion · metal · 3 copies · chains A
- SO4 · Sulfate ion · ion · chains A
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 | 318 | 0.83 | 0.93 | 45 | MG, ZOL, SO4, IPE |
| 2 | 89 | 0.37 | 0.75 | 18 | empty |
| 3 | 57 | 0.37 | 0.79 | 19 | empty |
Compared structures
- 3IBA · Crystal structure of the complex of Trypanosoma cruzi farnesyl diphosphate synthase with… · 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 Q95WL3
- Elsewhere: RCSB PDB 3IBA · PDBe 3IBA · UniProt Q95WL3
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