MolNFT v1 · #156192 · protein
The N-arylsulfonyl-indole-2-carboxamide-based inhibitors against fructose-1,6-bisphosphatase
6LW2 · Fructose-1,6-bisphosphatase 1: “The N-arylsulfonyl-indole-2-carboxamide-based inhibitors against fructose-1,6-bisphosphatase”. X-ray diffraction, 1 ligand (EW0), 20 pockets (best druggability 0.84). MolNFT v1 #156192 on GenesisL1…
- PDB
- 6LW2
- Type
- protein
- Length
- 1,271 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
- EW0
- Pockets
- 20 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Fructose-1,6-bisphosphatase 1 (EC 3.1.3.11) | protein | 317 | 39% helix, 25% strand | P09467 |
| B, C, D | Fructose-1,6-bisphosphatase 1 (EC 3.1.3.11) | protein | 318 | 38% helix, 25% strand | P09467 |
Ligands and binding sites
- EW0 · 7-chloranyl-4-[(3-methoxyphenyl)amino]-N-(4-methoxyphenyl)sulfonyl-1-methyl-indole-2-carboxamide · ligand · 4 copies · chains A, D, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1123 | 0.84 | 0.85 | 96 | empty |
| 2 | 144 | 0.75 | 0.93 | 36 | empty |
| 3 | 60 | 0.72 | 0.98 | 23 | empty |
| 4 | 453 | 0.67 | 0.79 | 46 | EW0 |
| 5 | 299 | 0.61 | 0.79 | 34 | EW0 |
Interfaces
6 interfaces between chains.
- C–D · 2423 Ų buried · 30 hydrogen bonds · protein-protein
- A–B · 2403 Ų buried · 26 hydrogen bonds · protein-protein
- A–D · 1117 Ų buried · 13 hydrogen bonds · protein-protein
- B–C · 1023 Ų buried · 12 hydrogen bonds · protein-protein
- B–D · 432 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 6LW2 · 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 A 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 6LW2 · PDBe 6LW2 · UniProt P09467
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