MolNFT v1 · #168887 · protein
Structure of human SHP2 in complex with inhibitor iacs-13909
6WU8 · Tyrosine-protein phosphatase non-receptor type 11: “Structure of human SHP2 in complex with inhibitor iacs-13909”. X-ray diffraction, 1 ligand (U9Y), 9 pockets (best druggability 0.80). MolNFT v1 #168887 on GenesisL1: 3D structure…
- PDB
- 6WU8
- Type
- protein
- Length
- 991 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
- U9Y
- Pockets
- 9 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 29% 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 | 30% helix, 27% strand | Q06124 |
| B | Tyrosine-protein phosphatase non-receptor type 11 (EC 3.1.3.48) | protein | 497 | 28% helix, 26% strand | Q06124 |
Ligands and binding sites
- U9Y · 1-[3-(2,3-dichlorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 843 | 0.80 | 0.83 | 79 | empty |
| 2 | 807 | 0.77 | 0.81 | 81 | U9Y |
| 3 | 414 | 0.67 | 0.80 | 43 | U9Y |
| 4 | 187 | 0.58 | 0.81 | 32 | empty |
| 5 | 133 | 0.51 | 0.80 | 26 | empty |
Interfaces
1 interface between chains.
- A–B · 952 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 6WU8 · Structure of human SHP2 in complex with inhibitor IACS-13909 · 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 6WU8 · PDBe 6WU8 · UniProt Q06124
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