MolNFT v1 · #145552 · protein
Crystal structure of SHP2 E76K gof mutant in complex with SHP099
6CRG · Tyrosine-protein phosphatase non-receptor type 11: “Crystal structure of SHP2 E76K gof mutant in complex with SHP099”. X-ray diffraction, 2 ligands (5OD, SO4), 11 pockets (best druggability 0.67). MolNFT v1 #145552 on GenesisL1: 3D…
- PDB
- 6CRG
- Type
- protein
- Length
- 939 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
- 5OD, SO4
- Pockets
- 11 · best druggability 0.67
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 | 477 | 30% helix, 25% strand | Q06124 |
| B | Tyrosine-protein phosphatase non-receptor type 11 (EC 3.1.3.48) | protein | 462 | 31% helix, 28% strand | Q06124 |
Ligands and binding sites
- 5OD · 6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]pyrazin-2-amine · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 8 copies · chains A, B
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 737 | 0.67 | 0.75 | 63 | empty |
| 2 | 403 | 0.66 | 0.80 | 38 | 5OD |
| 3 | 394 | 0.65 | 0.79 | 35 | 5OD, SO4 |
| 4 | 126 | 0.48 | 0.79 | 21 | SO4 |
| 5 | 77 | 0.35 | 0.76 | 16 | SO4 |
Interfaces
1 interface between chains.
- A–B · 188 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 6CRG · Crystal Structure of Shp2 E76K GOF Mutant in complex with SHP099 · 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 6CRG · PDBe 6CRG · UniProt Q06124
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