2H4G

Crystal structure of PTP1B with monocyclic thiophene inhibitor

Summary for 2H4G

Entry DOI	10.2210/pdb2h4g/pdb
Related	2AZR 2B07 2H4K
Descriptor	Tyrosine-protein phosphatase non-receptor type 1, 4-BROMO-3-(CARBOXYMETHOXY)-5-(4-HYDROXYPHENYL)THIOPHENE-2-CARBOXYLIC ACID (3 entities in total)
Functional Keywords	protein-drug complex, hydrolase
Biological source	Homo sapiens (human)
Cellular location	Endoplasmic reticulum membrane; Peripheral membrane protein; Cytoplasmic side: P18031
Total number of polymer chains	1
Total formula weight	35206.90
Authors	Xu, W.,Wan, Z.-K. (deposition date: 2006-05-24, release date: 2006-08-29, Last modification date: 2024-02-14)
Primary citation	Wan, Z.K.,Lee, J.,Xu, W.,Erbe, D.V.,Joseph-McCarthy, D.,Follows, B.C.,Zhang, Y.L. Monocyclic thiophenes as protein tyrosine phosphatase 1B inhibitors: Capturing interactions with Asp48. Bioorg.Med.Chem.Lett., 16:4941-4945, 2006 Cited by PubMed Abstract: A series of monocyclic thiophenes was designed and synthesized as PTP1B inhibitors. Guided by X-ray co-crystal structural information and computational modeling, rational design led to key interactions with Asp48 and improved inhibitory potency against PTP1B. PubMed: 16806920 DOI: 10.1016/j.bmcl.2006.06.051 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.5 Å)

Structure validation