MolNFT v1 · #32104 · protein
Structure-based design of protein tyrosine phosphatase-1B inhibitors
2BGD · Protein-tyrosine phosphatase non-receptor type 1: “Structure-based design of protein tyrosine phosphatase-1B inhibitors”. X-ray diffraction, 4 ligands (T1D, NA, CL), 2 pockets (best druggability 0.49). MolNFT v1 #32104 on GenesisL1…
- PDB
- 2BGD
- Type
- protein
- Length
- 294 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protein-tyrosine phosphatase non-receptor type 1
- EC
- 3.1.3.48
- UniProt
- P18031
- Ligands
- T1D, NA, CL, PO4
- Pockets
- 2 · best druggability 0.49
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Protein-tyrosine phosphatase non-receptor type 1 (EC 3.1.3.48) | protein | 294 | 37% helix, 21% strand | P18031 |
Ligands and binding sites
- T1D · 5-(4-methoxybiphenyl-3-yl)-1,2,5-thiadiazolidin-3-one 1,1-dioxide · ligand · chains A
- NA · Sodium ion · metal · chains A
- CL · Chloride ion · ion · 3 copies · chains A
- PO4 · Phosphate ion · ion · 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 | 74 | 0.49 | 0.83 | 15 | T1D |
| 2 | 50 | 0.22 | 0.71 | 12 | empty |
Compared structures
- 2BGD · Structure-based design of Protein Tyrosine Phosphatase-1B 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 2BGD · PDBe 2BGD · UniProt P18031
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