Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

5QCV

Crystal structure of BACE complex with BMC023

Summary for 5QCV
Entry DOI10.2210/pdb5qcv/pdb
Group depositionCrystal Structures of Beta-Secretase 1 with Bound Ligands (G_1002044)
DescriptorBeta-secretase 1, (10S,13S)-13-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-8,11-dione (3 entities in total)
Functional Keywordshydroloase, d3r, bace, ligand docking, hydrolase
Biological sourceHomo sapiens (Human)
Total number of polymer chains3
Total formula weight135861.05
Authors
Rondeau, J.M.,Shao, C.,Yang, H.,Burley, S.K. (deposition date: 2017-12-01, release date: 2020-06-03, Last modification date: 2021-02-10)
Primary citationParks, C.D.,Gaieb, Z.,Chiu, M.,Yang, H.,Shao, C.,Walters, W.P.,Jansen, J.M.,McGaughey, G.,Lewis, R.A.,Bembenek, S.D.,Ameriks, M.K.,Mirzadegan, T.,Burley, S.K.,Amaro, R.E.,Gilson, M.K.
D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34:99-119, 2020
Cited by
PubMed: 31974851
DOI: 10.1007/s10822-020-00289-y
PDB entries with the same primary citation
Experimental method
X-RAY DIFFRACTION (2.25 Å)
Structure validation

217705

PDB entries from 2024-03-27

PDB statisticsPDBj update infoContact PDBjnumon