MolNFT v1 · #33495 · protein
Structural basis for inhibition of protein tyrosine phosphatase 1B by isothiazolidinone heterocyclic phosphonate mimetics
2CMB · Tyrosine-protein phosphatase non-receptor type 1: “Structural basis for inhibition of protein tyrosine phosphatase 1B by isothiazolidinone heterocyclic…”. X-ray diffraction, 1 ligand (F17), 2 pockets (best druggability 0.46). MolNFT…
- PDB
- 2CMB
- 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
- F17
- Pockets
- 2 · best druggability 0.46
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein phosphatase non-receptor type 1 (EC 3.1.3.48) | protein | 286 | 37% helix, 24% strand | P18031 |
Ligands and binding sites
- F17 · N-{[4-(1,1-dioxido-3-oxo-2,3-dihydroisothiazol-5-yl)phenyl]acetyl}-L-phenylalanyl-4-(1,1-dioxido-3-oxo-2,3-dihydroisothiazol-5-yl)-L-phenylalaninamide · ligand · 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 | 86 | 0.46 | 0.80 | 20 | BOG |
| 2 | 54 | 0.42 | 0.82 | 15 | empty |
Compared structures
- 2CMB · Structural Basis for Inhibition of Protein Tyrosine Phosphatase 1B by Isothiazolidi… · 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 2CMB · PDBe 2CMB · UniProt P18031
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