MolNFT v1 · #131271 · protein
Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with the allosteric inhibitor 1-(5-cyanopyrazin-2-yl)-3-[3-(DIFLUOROMETHOXY)PHENYL]SULFONYLUREA
5Q0A: “Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed…”. X-ray diffraction, 1 ligand (96D), 20 pockets (best druggability 0.84). MolNFT v1 #131271 on GenesisL1: 3D structure…
- PDB
- 5Q0A
- 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
- Q2TU34
- Ligands
- 96D
- Pockets
- 20 · best druggability 0.84
Structure
x-ray diffraction · 3 distinct chains · 39% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Fructose-1,6-bisphosphatase 1 (EC 3.1.3.11) | protein | 319 | 39% helix, 25% strand | Q2TU34 |
| B, D | Fructose-1,6-bisphosphatase 1 (EC 3.1.3.11) | protein | 317 | 39% helix, 25% strand | Q2TU34 |
| C | Fructose-1,6-bisphosphatase 1 (EC 3.1.3.11) | protein | 318 | 39% helix, 25% strand | Q2TU34 |
Ligands and binding sites
- 96D · N-[(5-cyanopyrazin-2-yl)carbamoyl]-3-(difluoromethoxy) benzene-1-sulfonamide · ligand · 4 copies · chains A, C, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1075 | 0.84 | 0.85 | 114 | empty |
| 2 | 65 | 0.67 | 0.95 | 30 | empty |
| 3 | 351 | 0.61 | 0.78 | 45 | 96D |
| 4 | 307 | 0.59 | 0.77 | 47 | 96D |
| 5 | 270 | 0.55 | 0.77 | 38 | empty |
Interfaces
6 interfaces between chains.
- C–D · 2399 Ų buried · 30 hydrogen bonds · protein-protein
- A–B · 2391 Ų buried · 32 hydrogen bonds · protein-protein
- B–D · 1205 Ų buried · 21 hydrogen bonds · protein-protein
- A–C · 1189 Ų buried · 17 hydrogen bonds · protein-protein
- B–C · 448 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 5Q0A · Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase… · the same entry in another collection · chain A against A, TM-score 1.00
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 Q2TU34
- Elsewhere: RCSB PDB 5Q0A · PDBe 5Q0A · UniProt Q2TU34
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