5SEI

Crystal Structure of human phosphodiesterase 10 in complex with 6-chloro-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-a]pyridine

Summary for 5SEI

• Entry DOI: 10.2210/pdb5sei/pdb
• Group deposition: Exploiting Structural Data for Improved On-Target Prediction in Lead Optimization (G_1002226)
• Descriptor: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A, (4R)-6-chloro-2-{(E)-2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethenyl}[1,2,4]triazolo[1,5-a]pyridine, ZINC ION, ... (5 entities in total)
• Functional Keywords: phosphodiesterase, pde10, hydrolase, schizophrenia, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• Biological source: Homo sapiens (human)
• Total number of polymer chains: 4
• Total formula weight: 159330.82

Authors

Joseph, C.,Lerner, C.,Benz, J.,Schlatter, D.,Rudolph, M.G. (deposition date: 2022-01-21, release date: 2022-10-12, Last modification date: 2024-04-03)

• Primary citation: Tosstorff, A.,Rudolph, M.G.,Cole, J.C.,Reutlinger, M.,Kramer, C.,Schaffhauser, H.,Nilly, A.,Flohr, A.,Kuhn, B.; A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.; J.Comput.Aided Mol.Des., 36:753-765, 2022; PubMed: 36153472; DOI: 10.1007/s10822-022-00478-x

Experimental method

X-RAY DIFFRACTION (2.37 Å)