MolNFT v1 · #177952 · protein
Indole-2-carboxylic acid derivatives as allosteric inhibitors of fructose-1,6-bisphosphatase
7EZR · Fructose-1,6-bisphosphatase 1: “Indole-2-carboxylic acid derivatives as allosteric inhibitors of fructose-1,6-bisphosphatase”. X-ray diffraction, 2 ligands (0H1, FBP), 18 pockets (best druggability 0.84). MolNFT v1 #177952 on…
- PDB
- 7EZR
- Type
- protein
- Length
- 1,279 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Fructose-1,6-bisphosphatase 1
- EC
- 3.1.3.11
- UniProt
- P09467
- Ligands
- 0H1, FBP
- Pockets
- 18 · best druggability 0.84
Structure
x-ray diffraction · 3 distinct chains · 37% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Fructose-1,6-bisphosphatase 1 (EC 3.1.3.11) | protein | 319 | 37% helix, 24% strand | P09467 |
| B, C | Fructose-1,6-bisphosphatase 1 (EC 3.1.3.11) | protein | 318 | 37% helix, 26% strand | P09467 |
| D | Fructose-1,6-bisphosphatase 1 (EC 3.1.3.11) | protein | 324 | 36% helix, 25% strand | P09467 |
Ligands and binding sites
- 0H1 · 5-ethyl-7-nitro-3-[3-oxidanylidene-3-(thiophen-2-ylsulfonylamino)propyl]-1H-indole-2-carboxylic acid · ligand · 4 copies · chains A, B, C, D
- FBP · 1,6-di-O-phosphono-beta-D-fructofuranose · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
18 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1180 | 0.84 | 0.84 | 117 | empty |
| 2 | 315 | 0.61 | 0.78 | 44 | 0H1 |
| 3 | 256 | 0.58 | 0.79 | 43 | FBP |
| 4 | 231 | 0.56 | 0.78 | 40 | FBP |
| 5 | 89 | 0.56 | 0.86 | 17 | empty |
Interfaces
6 interfaces between chains.
- A–B · 2566 Ų buried · 34 hydrogen bonds · protein-protein
- C–D · 2499 Ų buried · 37 hydrogen bonds · protein-protein
- A–C · 1217 Ų buried · 20 hydrogen bonds · protein-protein
- B–D · 1139 Ų buried · 19 hydrogen bonds · protein-protein
- A–D · 464 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 7EZR · Indole-2-carboxylic acid derivatives as allosteric inhibitors of… · the same entry in another collection · chain D against D, TM-score 1.00
- P09467 · AlphaFold monomer V2.0 prediction for fructose-1,6-bisphosphatase 1 (P09467) · a predicted model of the same protein · chain B 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 P09467
- Elsewhere: RCSB PDB 7EZR · PDBe 7EZR · UniProt P09467
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