MolNFT v1 · #90162 · protein
Crystal structure of isph in complex with iso-hmbpp
4EB3 · 4-hydroxy-3-methylbut-2-enyl diphosphate reductase: “Crystal structure of isph in complex with iso-hmbpp”. X-ray diffraction, 2 ligands (SF4, 0O3), 7 pockets (best druggability 0.80). MolNFT v1 #90162 on GenesisL1: 3D structure…
- PDB
- 4EB3
- Type
- protein
- Length
- 619 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 4-hydroxy-3-methylbut-2-enyl diphosphate reductase
- EC
- 1.17.1.2
- UniProt
- P62623
- Ligands
- SF4, 0O3
- Pockets
- 7 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 4-hydroxy-3-methylbut-2-enyl diphosphate reductase (EC 1.17.1.2) | protein | 309 | 42% helix, 18% strand | P62623 |
| B | 4-hydroxy-3-methylbut-2-enyl diphosphate reductase (EC 1.17.1.2) | protein | 310 | 42% helix, 18% strand | P62623 |
Ligands and binding sites
- SF4 · Iron/sulfur cluster · ligand · 2 copies · chains A, B
- 0O3 · 3-(hydroxymethyl)but-3-en-1-yl trihydrogen diphosphate · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 125 | 0.80 | 0.97 | 25 | SF4, 0O3 |
| 2 | 1007 | 0.80 | 0.81 | 66 | empty |
| 3 | 123 | 0.79 | 0.97 | 27 | SF4, 0O3 |
| 4 | 129 | 0.55 | 0.83 | 28 | empty |
| 5 | 95 | 0.52 | 0.83 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 905 Ų buried · 15 hydrogen bonds · protein-protein
Compared structures
- 4EB3 · Crystal structure of IspH in complex with iso-HMBPP · the same entry in another collection · chain B against B, TM-score 1.00
- P62623 · AlphaFold monomer V2.0 prediction for 4-hydroxy-3-methylbut-2-enyl diphosphate reductase… · 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 P62623
- Elsewhere: RCSB PDB 4EB3 · PDBe 4EB3 · UniProt P62623
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.