MolNFT v1 · #56833 · protein
Crystal structure of sulfolobus shibatae isopentenyl diphosphate isomerase in complex with reduced FMN and dmapp
2ZRZ · Isopentenyl-diphosphate delta-isomerase: “Crystal structure of sulfolobus shibatae isopentenyl diphosphate isomerase in complex with reduced FMN and…”. X-ray diffraction, 3 ligands (FNR, DMA, MG), 12 pockets (best druggability…
- PDB
- 2ZRZ
- Type
- protein
- Length
- 1,456 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Isopentenyl-diphosphate delta-isomerase
- UniProt
- P61615
- Ligands
- FNR, DMA, MG
- Pockets
- 12 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 50% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Isopentenyl-diphosphate delta-isomerase | protein | 364 | 50% helix, 15% strand | P61615 |
Ligands and binding sites
- FNR · 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydro-2H-benzo[g]pteridin-1-id-10(5H)-yl)-5-O-phosphonato-D-ribitol · ligand · 4 copies · chains A, B, C, D
- DMA · Dimethylallyl diphosphate · ligand · 4 copies · chains A, B, C, D
- MG · Magnesium ion · metal · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 268 | 0.83 | 0.95 | 47 | FNR, DMA, MG |
| 2 | 260 | 0.83 | 0.95 | 46 | FNR, DMA, MG |
| 3 | 247 | 0.83 | 0.95 | 45 | FNR, DMA, MG |
| 4 | 263 | 0.82 | 0.94 | 45 | FNR, DMA, MG |
| 5 | 371 | 0.58 | 0.76 | 50 | empty |
Interfaces
4 interfaces between chains.
- A–D · 1541 Ų buried · 18 hydrogen bonds · protein-protein
- A–B · 1535 Ų buried · 18 hydrogen bonds · protein-protein
- C–D · 1535 Ų buried · 18 hydrogen bonds · protein-protein
- B–C · 1525 Ų buried · 19 hydrogen bonds · protein-protein
Compared structures
- 2ZRZ · Crystal structure of Sulfolobus shibatae isopentenyl diphosphate isomerase in complex… · the same entry in another collection · chain A against A, TM-score 1.00
- P61615 · AlphaFold monomer V2.0 prediction for isopentenyl-diphosphate delta- isomerase (P61615) · a predicted model of the same protein · 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 P61615
- Elsewhere: RCSB PDB 2ZRZ · PDBe 2ZRZ · UniProt P61615
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