MolNFT v1 · #18954 · protein
Structure and mechanism of action of isopentenylpyrophosphate- dimethylallylpyrophosphate isomerase: complex with the bromohydrine of ipp
1Q54 · Isopentenyl diphosphate delta-isomerase: “Structure and mechanism of action of isopentenylpyrophosphate- dimethylallylpyrophosphate isomerase: complex…”. X-ray diffraction, 3 ligands (BHI, MN, MG), 3 pockets (best druggability…
- PDB
- 1Q54
- Type
- protein
- Length
- 356 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Isopentenyl diphosphate delta-isomerase
- EC
- 5.3.3.2
- UniProt
- Q46822
- Ligands
- BHI, MN, MG
- Pockets
- 3 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 27% helix, 33% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Isopentenyl diphosphate delta-isomerase (EC 5.3.3.2) | protein | 176 | 27% helix, 33% strand | Q46822 |
| B | Isopentenyl diphosphate delta-isomerase (EC 5.3.3.2) | protein | 180 | 26% helix, 33% strand | Q46822 |
Ligands and binding sites
- BHI · 4-bromo-3-hydroxy-3-methyl butyl diphosphate · ligand · 2 copies · chains A, B
- MN · Manganese (II) ion · metal · 2 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 179 | 0.76 | 0.93 | 32 | MG, BHI |
| 2 | 151 | 0.72 | 0.91 | 33 | MG, BHI |
| 3 | 116 | 0.46 | 0.78 | 32 | empty |
Interfaces
1 interface between chains.
- A–B · 839 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 1Q54 · Structure and mechanism of action of isopentenylpyrophosphate-dimethylallylpyrophosphate… · the same entry in another collection · chain A against A, TM-score 1.00
- Q46822 · AlphaFold monomer V2.0 prediction for isopentenyl-diphosphate delta- isomerase (Q46822) · a predicted model of the same protein · chain B against A, TM-score 0.99
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 Q46822
- Elsewhere: RCSB PDB 1Q54 · PDBe 1Q54 · UniProt Q46822
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