2P8H

Crystal structure of human beta secretase complexed with inhibitor


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.80 Å
  • R-Value Free: 0.249 
  • R-Value Work: 0.221 
  • R-Value Observed: 0.224 

wwPDB Validation   3D Report Full Report


This is version 1.2 of the entry. See complete history


Literature

Design and Synthesis of 2,3,5-Substituted Imidazolidin-4-one Inhibitors of BACE-1.

Barrow, J.C.Rittle, K.E.Ngo, P.L.Selnick, H.G.Graham, S.L.Pitzenberger, S.M.McGaughey, G.B.Colussi, D.Lai, M.T.Huang, Q.Tugusheva, K.Espeseth, A.S.Simon, A.J.Munshi, S.K.Vacca, J.P.

(2007) ChemMedChem 2: 995-999


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Beta-secretase 1405Homo sapiensMutation(s): 0 
Gene Names: BACE1BACE
EC: 3.4.23.46
UniProt & NIH Common Fund Data Resources
Find proteins for P56817 (Homo sapiens)
Explore P56817 
Go to UniProtKB:  P56817
PHAROS:  P56817
GTEx:  ENSG00000186318 
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP56817
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 1 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
MY9
Query on MY9

Download Ideal Coordinates CCD File 
B [auth A]N-{(1S,2S)-1-BENZYL-2-HYDROXY-2-[(4S)-1,2,2-TRIMETHYL-5-OXOIMIDAZOLIDIN-4-YL]ETHYL}-N'-[(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-[METHYL(METHYLSULFONYL)AMINO]ISOPHTHALAMIDE
C33 H40 F N5 O6 S
YNXGIROKYOHHJW-UFAZYNLISA-N
Binding Affinity Annotations 
IDSourceBinding Affinity
MY9 PDBBind:  2P8H IC50: 71 (nM) from 1 assay(s)
Binding MOAD:  2P8H IC50: 71 (nM) from 1 assay(s)
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.80 Å
  • R-Value Free: 0.249 
  • R-Value Work: 0.221 
  • R-Value Observed: 0.224 
  • Space Group: C 2 2 21
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 104.569α = 90
b = 127.291β = 90
c = 76.085γ = 90
Software Package:
Software NamePurpose
CNXrefinement
d*TREKdata reduction
d*TREKdata scaling
CNXphasing

Structure Validation

View Full Validation Report



Entry History 

Deposition Data

  • Released Date: 2007-08-14 
  • Deposition Author(s): Munshi, S.

Revision History  (Full details and data files)

  • Version 1.0: 2007-08-14
    Type: Initial release
  • Version 1.1: 2011-07-13
    Changes: Version format compliance
  • Version 1.2: 2023-08-30
    Changes: Data collection, Database references, Refinement description