MolNFT v1 · #77551 · protein
The structure of plasmodium falciparum spermidine synthase in complex with 5'-methylthioadenosine and N-(3-aminopropyl)-trans-cyclohexane- 1,4-diamine
3RIE: “The structure of plasmodium falciparum spermidine synthase in complex with 5'-methylthioadenosine and…”. X-ray diffraction, 3 ligands (MTA, JFQ, 1PG), 12 pockets (best druggability 0.83). MolNFT v1 #77551 on GenesisL1: 3D structure…
- PDB
- 3RIE
- Type
- protein
- Length
- 841 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Spermidine synthase
- EC
- 2.5.1.16
- UniProt
- Q8II73
- Ligands
- MTA, JFQ, 1PG
- Pockets
- 12 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Spermidine synthase (EC 2.5.1.16) | protein | 281 | 31% helix, 30% strand | Q8II73 |
| B | Spermidine synthase (EC 2.5.1.16) | protein | 279 | 33% helix, 30% strand | Q8II73 |
Ligands and binding sites
- MTA · 5'-deoxy-5'-methylthioadenosine · ligand · 3 copies · chains A, B, C
- JFQ · trans-N-(3-aminopropyl)cyclohexane-1,4-diamine · ligand · 3 copies · chains A, B, C
- 1PG · 2-(2-{2-[2-(2-methoxy-ethoxy)-ethoxy]-ethoxy}-ethoxy)-ethanol · ligand · chains B, C
- GOL · Glycerol · additive · 3 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 162 | 0.83 | 0.98 | 28 | empty |
| 2 | 138 | 0.80 | 0.97 | 40 | MTA, JFQ |
| 3 | 177 | 0.79 | 0.94 | 44 | MTA, JFQ |
| 4 | 211 | 0.78 | 0.92 | 50 | MTA, JFQ |
| 5 | 285 | 0.57 | 0.77 | 29 | empty |
Interfaces
2 interfaces between chains.
- B–C · 1479 Ų buried · 25 hydrogen bonds · protein-protein
- A–B · 493 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 3RIE · The structure of Plasmodium falciparum spermidine 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 Q8II73
- Elsewhere: RCSB PDB 3RIE · PDBe 3RIE · UniProt Q8II73
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