Research workbench
Furano[2,3-d]prymidine amides as Notum inhibitors
Analyse Furano[2,3-d]prymidine amides as Notum inhibitors in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6T2K
- Type
- protein
- Length
- 343 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 1.38
- Source
- Homo sapiens
- Molecule
- Palmitoleoyl-protein carboxylesterase NOTUM
- EC
- 3.1.1.98
- UniProt
- Q6P988
- Ligands
- M9K, NAG, SO4
- Pockets
- 2 · best druggability 0.73
Structure
x-ray diffraction · resolution 1.38 · 1 distinct chain · 34% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Palmitoleoyl-protein carboxylesterase NOTUM (EC 3.1.1.98) | protein | 343 | 34% helix, 18% strand | Q6P988 |
Ligands and binding sites
- M9K · 2-(6-chloranyl-7-cyclopropyl-thieno[3,2-d]pyrimidin-4-yl)sulfanylethanoic acid · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · chains A
- SO4 · Sulfate ion · ion · 5 copies · chains A
- EDO · 1,2-ethanediol · additive · 4 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 116 | 0.73 | 0.93 | 19 | M9K |
| 2 | 65 | 0.35 | 0.78 | 18 | empty |
Modifications
Observed in the structure: 6 disulfide, 1 glycan (disulfide, N-glycosylation).
Compared structures
- 6T2K · FURANO[2,3-D]PRYMIDINE amides as notum inhibitors · the same entry in another collection · chain A against A, TM-score 1.00
- Q6P988 · AlphaFold monomer V2.0 prediction for palmitoleoyl-protein carboxylesterase notum (Q6P988) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 Q6P988
- Elsewhere: RCSB PDB 6T2K · PDBe 6T2K · UniProt Q6P988
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