Research workbench
Structural insights into the design of nonpeptidic isothiazolidinone- containing inhibitors of protein tyrosine phosphatase 1B
Analyse Structural insights into the design of nonpeptidic isothiazolidinone… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2CNE
- Type
- protein
- Length
- 286 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tyrosine-protein phosphatase non-receptor type 1
- EC
- 3.1.3.48
- UniProt
- P18031
- Ligands
- DFJ, SO4
- Pockets
- 2 · best druggability 0.49
Structure
x-ray diffraction · 1 distinct chain · 36% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein phosphatase non-receptor type 1 (EC 3.1.3.48) | protein | 286 | 36% helix, 22% strand | P18031 |
Ligands and binding sites
- DFJ · N-({4-[difluoro(phosphono)methyl]phenyl}acetyl)-L-phenylalanyl-4-[difluoro(phosphono)methyl]-L-phenylalaninamide · ligand · chains A
- SO4 · Sulfate ion · ion · 2 copies · chains A
- BOG · octyl beta-D-glucopyranoside · additive · 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, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 81 | 0.49 | 0.82 | 19 | BOG |
| 2 | 69 | 0.47 | 0.83 | 17 | empty |
Compared structures
- 2CNE · Structural Insights into the Design of Nonpeptidic Isothiazolidi - Containing Inhibitors… · 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 P18031
- Elsewhere: RCSB PDB 2CNE · PDBe 2CNE · UniProt P18031
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