2P4J

Crystal structure of beta-secretase bond to an inhibitor with Isophthalamide Derivatives at P2-P3

Summary for 2P4J

DescriptorBeta-secretase 1, N-[(1S,2S,4R)-2-HYDROXY-1-ISOBUTYL-5-({(1S)-1-[(ISOPROPYLAMINO)CARBONYL]-2-METHYLPROPYL}AMINO)-4-METHYL-5-OXOPENTYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE (3 entities in total)
Functional Keywordsbeta-secretase, memapsin, bace, asp, aspartic protease, acid protease, alzheimer's disease, drug design, structure based drug design, hydrolase
Biological sourceHomo sapiens (human)
Cellular locationMembrane; Single-pass type I membrane protein P56817
Total number of polymer chains4
Total molecular weight176058.88
Authors
Hong, L.,Ghosh, A.K.,Tang, J. (deposition date: 2007-03-12, release date: 2007-07-24, Last modification date: 2017-10-18)
Primary citation
Ghosh, A.K.,Kumaragurubaran, N.,Hong, L.,Kulkarni, S.S.,Xu, X.,Chang, W.,Weerasena, V.,Turner, R.,Koelsch, G.,Bilcer, G.,Tang, J.
Design, synthesis, and X-ray structure of potent memapsin 2 (beta-secretase) inhibitors with isophthalamide derivatives as the P2-P3-ligands.
J.Med.Chem., 50:2399-2407, 2007
PubMed: 17432843 (PDB entries with the same primary citation)
DOI: 10.1021/jm061338s
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (2.5 Å)
NMR Information
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Structure validation

ClashscoreRamachandran outliersSidechain outliersRSRZ outliers141.3%3.2%5.0%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

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