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The atomic structure of SHP2 E76A mutant in complex with allosteric inhibitor 9B

Analyse The atomic structure of SHP2 E76A mutant in complex with allosteric inhibitor 9B in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 5XZR
Type: protein
Length: 519 residues
Chains: 1
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: 8J6
Pockets: 6 · best druggability 0.67

Structure

x-ray diffraction · 1 distinct chain · 29% helix, 23% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Tyrosine-protein phosphatase non-receptor type 11 (EC 3.1.3.48)	protein	519	29% helix, 23% strand	Q06124

Ligands and binding sites

8J6 · 4-(3-phenylphenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-thiazol-2-amine · ligand · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

6 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	522	0.67	0.78	49	8J6
2	165	0.48	0.76	32	empty
3	70	0.42	0.81	14	empty
4	64	0.37	0.78	17	empty
5	69	0.32	0.75	15	empty

Compared structures

5XZR · The atomic structure of SHP2 E76A mutant in complex with allosteric inhibitor 9b · 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 5XZR · PDBe 5XZR · UniProt Q06124

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