PDBsum entry 4i8n

Hydrolase/hydrolase inhibitor

PDB id: 4i8n

Contents

Protein chain

298 a.a.

Ligands

1CG

Waters ×58

PDB id:

4i8n

Name:

Hydrolase/hydrolase inhibitor

Title:

Crystal structure of protein tyrosine phosphatase 1b in complex with an inhibitor [(4-{(2s)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl) sulfamoyl]ethyl}phenyl)amino](oxo)acetic acid

Structure:

Tyrosine-protein phosphatase non-receptor type 1. Chain: a. Synonym: protein-tyrosine phosphatase 1b, ptp-1b. Engineered: yes

Source:

Homo sapiens. Human. Organism_taxid: 9606. Gene: ptpn1, ptp1b. Expressed in: escherichia coli. Expression_system_taxid: 562.

Resolution:

2.50Å R-factor: 0.188 R-free: 0.248

Authors:

S.M.V.V.V.Reddy,K.N.Rao,H.Subramanya

Key ref:

M.V.Reddy et al. (2014). X-ray structure of PTP1B in complex with a new PTP1B inhibitor. Protein Pept Lett, 21, 90-93. PubMed id: 23964742

Date:

03-Dec-12 Release date: 26-Dec-12

Protein chain

P18031  (PTN1_HUMAN) -  Tyrosine-protein phosphatase non-receptor type 1 from Homo sapiens

Seq: 435 a.a.

Struc: 298 a.a.

Enzyme reactions

• Enzyme class: E.C.3.1.3.48 - protein-tyrosine-phosphatase.
• Reaction: O-phospho-L-tyrosyl-[protein] + H2O = L-tyrosyl-[protein] + phosphate

Molecule diagrams generated from .mol files obtained from the KEGG ftp site

Key reference

Protein Pept Lett 21:90-93 (2014)

PubMed id: 23964742

X-ray structure of PTP1B in complex with a new PTP1B inhibitor.

M.V.Reddy, C.Ghadiyaram, S.K.Panigrahi, N.R.Krishnamurthy, S.Hosahalli, A.P.Chandrasekharappa, D.Manna, S.E.Badiger, P.K.Dubey, L.N.Mangamoori.

ABSTRACT

Protein tyrosine phosphatase 1B (PTP1B) is a prototype non receptor cytoplasmic PTPase enzyme that has been implicated in regulation of insulin and leptin signaling pathways. Studies on PTP1B knockout mice and PTP1B antisense treated mice suggested that inhibition of PTP1B would be an effective strategy for the treatment of type II diabetes and obesity. Here we report the X-ray structure of PTP1B in complex with compound IN1834-146C (PDB ID 4I8N). The crystals belong to P3121 space group with cell dimensions (a = b = 87.89 Å, c = 103.68 Å) diffracted to 2.5 Å. The crystal structure contained one molecule of protein in the asymmetric unit and was solved by molecular replacement method. The compound engages both catalytic site and allosteric sites of PTP1B protein. We described the molecular interaction of the compound with the active site residues of PTP1B in this crystal structure report.