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3UDQ

Crystal Structure of BACE with Compound 13

Summary for 3UDQ
Entry DOI10.2210/pdb3udq/pdb
Related3UDH 3UDJ 3UDK 3UDM 3UDN 3UDP 3UDR 3UDY
DescriptorBeta-secretase 1, (4S)-6-bromo-1,1-dioxido-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate (3 entities in total)
Functional Keywordshydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
Biological sourceHomo sapiens (human)
Cellular locationMembrane; Single-pass type I membrane protein: P56817
Total number of polymer chains1
Total formula weight45648.09
Authors
Efremov, I.V.,Vajdos, F.F.,Borzilleri, K.,Capetta, S.,Dorff, P.,Dutra, J.,Mansour, M.,Oborski, C.,O'Connell, T.,O'Sullivan, T.J.,Pandit, J.,Wang, H.,Withka, J. (deposition date: 2011-10-28, release date: 2012-04-18, Last modification date: 2018-04-04)
Primary citationEfremov, I.V.,Vajdos, F.F.,Borzilleri, K.A.,Capetta, S.,Chen, H.,Dorff, P.H.,Dutra, J.K.,Goldstein, S.W.,Mansour, M.,McColl, A.,Noell, S.,Oborski, C.E.,O'Connell, T.N.,O'Sullivan, T.J.,Pandit, J.,Wang, H.,Wei, B.,Withka, J.M.
Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55:9069-9088, 2012
Cited by
PubMed: 22468999
DOI: 10.1021/jm201715d
PDB entries with the same primary citation
Experimental method
X-RAY DIFFRACTION (2.73 Å)
Structure validation

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