MolNFT v1 · #144223 · protein
Non-receptor protein tyrosine phosphatase SHP2 F285S in complex with allosteric inhibitor jlr-2
6BN5 · Tyrosine-protein phosphatase non-receptor type 11: “Non-receptor protein tyrosine phosphatase SHP2 F285S in complex with allosteric inhibitor jlr-2”. X-ray diffraction, 1 ligand (DZJ), 10 pockets (best druggability 0.75). MolNFT v1…
- PDB
- 6BN5
- Type
- protein
- Length
- 896 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
- DZJ
- Pockets
- 10 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 29% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein phosphatase non-receptor type 11 (EC 3.1.3.48) | protein | 448 | 30% helix, 28% strand | Q06124 |
| B | Tyrosine-protein phosphatase non-receptor type 11 (EC 3.1.3.48) | protein | 448 | 29% helix, 27% strand | Q06124 |
Ligands and binding sites
- DZJ · 3-benzyl-8-chloro-2-hydroxy-4H-pyrimido[2,1-B][1, 3]benzothiazol-4-one · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1134 | 0.75 | 0.77 | 95 | empty |
| 2 | 333 | 0.66 | 0.81 | 42 | DZJ |
| 3 | 275 | 0.64 | 0.81 | 29 | DZJ |
| 4 | 162 | 0.42 | 0.74 | 23 | empty |
| 5 | 62 | 0.42 | 0.82 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 634 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 6BN5 · Non-receptor Protein Tyrosine Phosphatase SHP2 F285S in Complex with Allosteric Inhibitor… · 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 6BN5 · PDBe 6BN5 · UniProt Q06124
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