Research workbench
Non-receptor protein tyrosine phosphatase SHP2 in complex with allosteric inhibitor SHP836
Analyse Non-receptor protein tyrosine phosphatase SHP2 in complex with allosteric… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5EHP
- Type
- protein
- Length
- 965 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
- 5OA, PO4
- Pockets
- 13 · best druggability 0.68
Structure
x-ray diffraction · 2 distinct chains · 31% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein phosphatase non-receptor type 11 (EC 3.1.3.48) | protein | 494 | 31% helix, 27% strand | Q06124 |
| B | Tyrosine-protein phosphatase non-receptor type 11 (EC 3.1.3.48) | protein | 471 | 32% helix, 28% strand | Q06124 |
Ligands and binding sites
- 5OA · 5-[2,3-bis(chloranyl)phenyl]-2-[(3~{R},5~{S})-3,5-dimethylpiperazin-1-yl]pyrimidin-4-amine · ligand · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · 8 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 820 | 0.68 | 0.75 | 68 | empty |
| 2 | 419 | 0.66 | 0.79 | 35 | 5OA |
| 3 | 440 | 0.65 | 0.78 | 36 | 5OA |
| 4 | 184 | 0.57 | 0.80 | 27 | empty |
| 5 | 156 | 0.55 | 0.81 | 20 | PO4 |
Interfaces
1 interface between chains.
- A–B · 185 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 5EHP · Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP836 · 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 5EHP · PDBe 5EHP · UniProt Q06124
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