MolNFT v1 · #68738 · protein
Crystal structure of isopentenyl phosphate kinase from M. jannaschii in complex with ip
3K52: “Crystal structure of isopentenyl phosphate kinase from M. jannaschii in complex with ip”. X-ray diffraction, 2 ligands (IP8, SO4), 4 pockets (best druggability 0.59). MolNFT v1 #68738 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3K52
- Type
- protein
- Length
- 509 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Isopentenyl phosphate kinase
- UniProt
- Q60352
- Ligands
- IP8, SO4
- Pockets
- 4 · best druggability 0.59
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Isopentenyl phosphate kinase | protein | 260 | 39% helix, 23% strand | Q60352 |
| B | Isopentenyl phosphate kinase | protein | 249 | 39% helix, 26% strand | Q60352 |
Ligands and binding sites
- IP8 · Isopentenyl phosphate · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 306 | 0.59 | 0.77 | 55 | IP8, SO4 |
| 2 | 250 | 0.53 | 0.76 | 39 | IP8, SO4 |
| 3 | 98 | 0.41 | 0.77 | 19 | empty |
| 4 | 60 | 0.33 | 0.76 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 1752 Ų buried · 43 hydrogen bonds · protein-protein
Compared structures
- 3K52 · Crystal Structure of Isopentenyl Phosphate Kinase from M. jannaschii in complex with IP · the same entry in another collection · chain A against A, TM-score 1.00
- Q60352 · AlphaFold monomer V2.0 prediction for isopentenyl phosphate kinase (Q60352) · a predicted model of the same protein · chain A 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 Q60352
- Elsewhere: RCSB PDB 3K52 · PDBe 3K52 · UniProt Q60352
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