MolNFT v1 · #13033 · protein
Crystal structure of porcine fructose-1,6-bisphosphatase complexed with a novel allosteric-site inhibitor
1KZ8: “Crystal structure of porcine fructose-1,6-bisphosphatase complexed with a novel allosteric-site inhibitor”. X-ray diffraction, 4 ligands (F6P, AMP, PFE), 9 pockets (best druggability 0.56). MolNFT v1 #13033 on GenesisL1: 3D…
- PDB
- 1KZ8
- Type
- protein
- Length
- 638 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Fructose-1,6-bisphosphatase
- EC
- 3.1.3.11
- UniProt
- P00636
- Ligands
- F6P, AMP, PFE, MN
- Pockets
- 9 · best druggability 0.56
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, F | Fructose-1,6-bisphosphatase (EC 3.1.3.11) | protein | 319 | 38% helix, 24% strand | P00636 |
Ligands and binding sites
- F6P · 6-O-phosphono-beta-D-fructofuranose · ligand · 2 copies · chains A, F
- AMP · Adenosine monophosphate · ligand · 2 copies · chains A, F
- PFE · {4-[3-(6,7-diethoxy-quinazolin-4-ylamino)-phenyl]-thiazol-2-yl}-methanol · ligand · 2 copies · chains A, F
- MN · Manganese (II) ion · metal · 2 copies · chains A, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 224 | 0.56 | 0.79 | 41 | F6P, MN |
| 2 | 196 | 0.54 | 0.79 | 35 | F6P |
| 3 | 122 | 0.48 | 0.79 | 24 | empty |
| 4 | 171 | 0.48 | 0.76 | 29 | empty |
| 5 | 142 | 0.45 | 0.77 | 30 | AMP |
Interfaces
1 interface between chains.
- A–F · 2329 Ų buried · 32 hydrogen bonds · protein-protein
Compared structures
- 1KZ8 · Crystal structure of porcine fructose-1,6-bisphosphatase complexed with a novel… · the same entry in another collection · chain A against A, TM-score 1.00
- P00636 · AlphaFold monomer V2.0 prediction for fructose-1,6-bisphosphatase 1 (P00636) · a predicted model of the same protein · chain F against A, TM-score 0.97
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 P00636
- Elsewhere: RCSB PDB 1KZ8 · PDBe 1KZ8 · UniProt P00636
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