MolNFT v1 · #131781 · protein

Pandda analysis group deposition -- crystal structure of PTP1B in complex with COMPOUND_PKTTA024495B

5QEI · Tyrosine-protein phosphatase non-receptor type 1: “Pandda analysis group deposition -- crystal structure of PTP1B in complex with COMPOUND_PKTTA024495B”. X-ray diffraction, 1 ligand (JJM), 2 pockets (best druggability 0.44). MolNFT…

PDB: 5QEI
Type: protein
Length: 284 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Tyrosine-protein phosphatase non-receptor type 1
EC: 3.1.3.48
UniProt: P18031
Ligands: JJM
Pockets: 2 · best druggability 0.44

Structure

x-ray diffraction · 1 distinct chain · 35% helix, 23% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Tyrosine-protein phosphatase non-receptor type 1 (EC 3.1.3.48)	protein	284	35% helix, 23% strand	P18031

Ligands and binding sites

JJM · 1-methyl-N-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine · ligand · 2 copies · chains A
TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · 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	126	0.44	0.77	21	empty
2	57	0.27	0.73	14	empty

Compared structures

5QEI · PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with… · 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 P18031
Elsewhere: RCSB PDB 5QEI · PDBe 5QEI · UniProt P18031

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