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Crystal structure of trypanosome cruzi farnesyl diphosphate synthase in complex with [2-(N-HEXYLAMINO)ETHANE-1,1-DIYL]BISPHOSPHONIC acid and MG2+
Analyse Crystal structure of trypanosome cruzi farnesyl diphosphate synthase in complex… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4E1E
- Type
- protein
- Length
- 361 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
- 0MW, IPE, MG, NA
- Pockets
- 3 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 72% helix, 2% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Farnesyl pyrophosphate synthase (EC 2.5.1.10) | protein | 361 | 72% helix, 2% strand | Q95WL3 |
Ligands and binding sites
- 0MW · [2-(hexylamino)ethane-1,1-diyl]bis(phosphonic acid) · ligand · chains A
- IPE · 3-methylbut-3-enyl trihydrogen diphosphate · ligand · chains A
- MG · Magnesium ion · metal · 3 copies · chains A
- NA · Sodium ion · metal · 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 | 372 | 0.82 | 0.91 | 61 | MG, 0MW, IPE |
| 2 | 74 | 0.34 | 0.76 | 14 | empty |
| 3 | 53 | 0.34 | 0.78 | 12 | empty |
Compared structures
- 4E1E · Crystal structure of Trypanosome cruzi farnesyl diphosphate synthase in complex 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 4E1E · PDBe 4E1E · UniProt Q95WL3
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