MolNFT v1 · #175592 · protein
The N-arylsulfonyl-indole-2-carboxamide-based inhibitors against fructose-1,6-bisphosphatase
7CVN · Fructose-1,6-bisphosphatase 1: “The N-arylsulfonyl-indole-2-carboxamide-based inhibitors against fructose-1,6-bisphosphatase”. X-ray diffraction, 2 ligands (GJO, FBP), 19 pockets (best druggability 0.85). MolNFT v1 #175592 on…
- PDB
- 7CVN
- Type
- protein
- Length
- 1,276 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
- GJO, FBP
- Pockets
- 19 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, D | Fructose-1,6-bisphosphatase 1 (EC 3.1.3.11) | protein | 318 | 39% helix, 25% strand | P09467 |
| C | Fructose-1,6-bisphosphatase 1 (EC 3.1.3.11) | protein | 322 | 38% helix, 25% strand | P09467 |
Ligands and binding sites
- GJO · 4-(3-acetamidophenyl)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide · ligand · 4 copies · chains A, C, B, 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
19 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1142 | 0.85 | 0.86 | 118 | empty |
| 2 | 94 | 0.77 | 0.98 | 31 | empty |
| 3 | 448 | 0.68 | 0.79 | 48 | GJO |
| 4 | 419 | 0.66 | 0.79 | 44 | GJO |
| 5 | 287 | 0.63 | 0.81 | 65 | FBP |
Interfaces
6 interfaces between chains.
- C–D · 2428 Ų buried · 31 hydrogen bonds · protein-protein
- A–B · 2416 Ų buried · 30 hydrogen bonds · protein-protein
- A–C · 1087 Ų buried · 17 hydrogen bonds · protein-protein
- B–D · 1065 Ų buried · 13 hydrogen bonds · protein-protein
- B–C · 459 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 7CVN · The N-arylsulfonyl-indole-2-carboxamide-based inhibitors against… · 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 7CVN · PDBe 7CVN · UniProt P09467
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