MolNFT v1 · #131777 · protein

Pandda analysis group deposition -- crystal structure of PTP1B in complex with COMPOUND_FMOPL000240A

5QEE · Tyrosine-protein phosphatase non-receptor type 1: “Pandda analysis group deposition -- crystal structure of PTP1B in complex with COMPOUND_FMOPL000240A”. X-ray diffraction, 1 ligand (JJ4), 2 pockets (best druggability 0.46). MolNFT…

PDB: 5QEE
Type: protein
Length: 293 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: JJ4
Pockets: 2 · best druggability 0.46

Structure

x-ray diffraction · 1 distinct chain · 37% helix, 22% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Tyrosine-protein phosphatase non-receptor type 1 (EC 3.1.3.48)	protein	293	37% helix, 22% strand	P18031

Ligands and binding sites

JJ4 · 3-cyclopentyl-N-(5-methyl-1,3-thiazol-2-yl)propanamide · ligand · 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	141	0.46	0.77	21	empty
2	51	0.29	0.75	14	empty

Compared structures

5QEE · 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 5QEE · PDBe 5QEE · UniProt P18031

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