8G6A

Wildtype PTP1b in complex with DES6016

Summary for 8G6A

• Entry DOI: 10.2210/pdb8g6a/pdb
• Descriptor: Tyrosine-protein phosphatase non-receptor type 1, {(2S)-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-2-yl}methanol, {(2R)-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]piperazin-2-yl}methanol, ... (7 entities in total)
• Functional Keywords: complex, hydrolase
• Biological source: Homo sapiens (human)
• Total number of polymer chains: 2
• Total formula weight: 70344.40

Authors

Greisman, J.B.,Willmore, L.,Yeh, C.Y.,Giordanetto, F.,Shahamadtar, S.,Nisonoff, H.,Maragakis, P.,Shaw, D.E. (deposition date: 2023-02-14, release date: 2023-04-26, Last modification date: 2024-05-22)

• Primary citation: Greisman, J.B.,Willmore, L.,Yeh, C.Y.,Giordanetto, F.,Shahamadtar, S.,Nisonoff, H.,Maragakis, P.,Shaw, D.E.; Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography.; J.Chem.Inf.Model., 63:2644-2650, 2023; PubMed: 37086179; DOI: 10.1021/acs.jcim.3c00236

Experimental method

X-RAY DIFFRACTION (1.62 Å)