MolNFT v1 · #144210 · protein
Non-receptor protein tyrosine phosphatase SHP2 in complex with allosteric inhibitor SHP244
6BMR · Tyrosine-protein phosphatase non-receptor type 11: “Non-receptor protein tyrosine phosphatase SHP2 in complex with allosteric inhibitor SHP244”. X-ray diffraction, 2 ligands (DZV, PO4), 14 pockets (best druggability 0.68). MolNFT v1…
- PDB
- 6BMR
- Type
- protein
- Length
- 970 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tyrosine-protein phosphatase non-receptor type 11
- EC
- 3.1.3.48
- UniProt
- Q06124
- Ligands
- DZV, PO4
- Pockets
- 14 · best druggability 0.68
Structure
x-ray diffraction · 2 distinct chains · 31% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein phosphatase non-receptor type 11 (EC 3.1.3.48) | protein | 489 | 30% helix, 27% strand | Q06124 |
| B | Tyrosine-protein phosphatase non-receptor type 11 (EC 3.1.3.48) | protein | 481 | 31% helix, 26% strand | Q06124 |
Ligands and binding sites
- DZV · 4-[(2-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxyphenyl)[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one · ligand · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · 8 copies · chains A, B
- GOL · Glycerol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 822 | 0.68 | 0.75 | 65 | empty |
| 2 | 404 | 0.64 | 0.78 | 34 | PO4 |
| 3 | 354 | 0.63 | 0.79 | 33 | empty |
| 4 | 126 | 0.54 | 0.82 | 21 | empty |
| 5 | 152 | 0.53 | 0.80 | 23 | PO4 |
Interfaces
1 interface between chains.
- A–B · 162 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 6BMR · Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP244 · 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 Q06124
- Elsewhere: RCSB PDB 6BMR · PDBe 6BMR · UniProt Q06124
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.