PDBsum entry 3ohh

Hydrolase/hydrolase inhibitor

PDB id: 3ohh

Contents

Protein chains

387 a.a.

Ligands

3HH ×2

SO4 ×2

GOL ×3

Waters ×1043

PDB id:

3ohh

Name:

Hydrolase/hydrolase inhibitor

Title:

Crystal structure of beta-site app-cleaving enzyme 1 (bace-wt) complex with bms-681889 aka n~1~-butyl-5-cyano- n~3~-((1s,2r)-1-(3,5- difluorobenzyl)-2-hydroxy-3-((3- methoxybenzyl)amino)propyl)-n~1~- methyl-1h-indole-1,3- dicarboxamide

Structure:

Beta-secretase 1. Chain: a, b. Synonym: beta-site app cleaving enzyme 1, beta-site amyloid precursor protein cleaving enzyme 1, aspartyl protease 2, asp 2, asp2, membrane-associated aspartic protease 2, memapsin-2. Engineered: yes

Source:

Homo sapiens. Human. Organism_taxid: 9606. Gene: bace, bace1, kiaa1149. Expressed in: escherichia coli. Expression_system_taxid: 562.

Resolution:

2.01Å R-factor: 0.173 R-free: 0.213

Authors:

J.K.Muckelbauer

Key ref:

L.R.Marcin et al. (2011). Synthesis and SAR of indole-and 7-azaindole-1,3-dicarboxamide hydroxyethylamine inhibitors of BACE-1. Bioorg Med Chem Lett, 21, 537-541. PubMed id: 21078556

Date:

17-Aug-10 Release date: 06-Apr-11

Protein chains

P56817  (BACE1_HUMAN) -  Beta-secretase 1 from Homo sapiens

Seq: 501 a.a.

Struc: 387 a.a.

Enzyme reactions

• Enzyme class: E.C.3.4.23.46 - memapsin 2.

Bioorg Med Chem Lett 21:537-541 (2011)

PubMed id: 21078556

Synthesis and SAR of indole-and 7-azaindole-1,3-dicarboxamide hydroxyethylamine inhibitors of BACE-1.

L.R.Marcin, M.A.Higgins, F.C.Zusi, Y.Zhang, M.F.Dee, M.F.Parker, J.K.Muckelbauer, D.M.Camac, P.E.Morin, V.Ramamurthy, A.J.Tebben, K.A.Lentz, J.E.Grace, J.A.Marcinkeviciene, L.M.Kopcho, C.R.Burton, D.M.Barten, J.H.Toyn, J.E.Meredith, C.F.Albright, J.J.Bronson, J.E.Macor, L.A.Thompson.

ABSTRACT

No abstract given.