MolNFT v1 · #140093 · protein

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

5XZR · Tyrosine-protein phosphatase non-receptor type 11: “The atomic structure of SHP2 E76A mutant in complex with allosteric inhibitor 9B”. X-ray diffraction, 1 ligand (8J6), 6 pockets (best druggability 0.67). MolNFT v1 #140093 on…

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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