MolNFT v1 · #105715 · protein

Co-crystal structure of SHP2 in complex with a cefsulodin derivative

4RDD · Tyrosine-protein phosphatase non-receptor type 11: “Co-crystal structure of SHP2 in complex with a cefsulodin derivative”. X-ray diffraction, 1 ligand (3LU), 2 pockets (best druggability 0.50). MolNFT v1 #105715 on GenesisL1: 3D…

PDB: 4RDD
Type: protein
Length: 267 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: 3LU
Pockets: 2 · best druggability 0.50

Structure

x-ray diffraction · 1 distinct chain · 33% helix, 22% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Tyrosine-protein phosphatase non-receptor type 11 (EC 3.1.3.48)	protein	267	33% helix, 22% strand	Q06124

Ligands and binding sites

3LU · 1-({(2R)-4-carboxy-2-[(R)-carboxy{[(2R)-2-phenyl-2-sulfoacetyl]amino}methyl]-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl)pyr idinium · ligand · chains A

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

Pockets

2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	172	0.50	0.77	25	empty
2	107	0.38	0.75	21	3LU

Compared structures

4RDD · Co-crystal structure of SHP2 in complex with a Cefsulodin derivative · 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 4RDD · PDBe 4RDD · UniProt Q06124

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