[English] 日本語
![](img/lk-miru.gif)
- PDB-5hu0: BACE1 in complex with 4-(3-(furan-2-carboxamido)phenyl)-1-methyl-... -
+
Open data
-
Basic information
Entry | Database: PDB / ID: 5hu0 | ||||||
---|---|---|---|---|---|---|---|
Title | BACE1 in complex with 4-(3-(furan-2-carboxamido)phenyl)-1-methyl-5-oxo-4-phenylimidazolidin-2-iminium | ||||||
![]() | Beta-secretase 1![]() | ||||||
![]() | HYDROLASE/HYDROLASE INHIBITOR / ![]() ![]() ![]() | ||||||
Function / homology | ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() | ||||||
![]() | Orth, P. | ||||||
![]() | ![]() Title: Discovery of the 3-Imino-1,2,4-thiadiazinane 1,1-Dioxide Derivative Verubecestat (MK-8931)-A beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor for the Treatment of Alzheimer's Disease. Authors: Scott, J.D. / Li, S.W. / Brunskill, A.P. / Chen, X. / Cox, K. / Cumming, J.N. / Forman, M. / Gilbert, E.J. / Hodgson, R.A. / Hyde, L.A. / Jiang, Q. / Iserloh, U. / Kazakevich, I. / Kuvelkar, ...Authors: Scott, J.D. / Li, S.W. / Brunskill, A.P. / Chen, X. / Cox, K. / Cumming, J.N. / Forman, M. / Gilbert, E.J. / Hodgson, R.A. / Hyde, L.A. / Jiang, Q. / Iserloh, U. / Kazakevich, I. / Kuvelkar, R. / Mei, H. / Meredith, J. / Misiaszek, J. / Orth, P. / Rossiter, L.M. / Slater, M. / Stone, J. / Strickland, C.O. / Voigt, J.H. / Wang, G. / Wang, H. / Wu, Y. / Greenlee, W.J. / Parker, E.M. / Kennedy, M.E. / Stamford, A.W. | ||||||
History |
|
-
Structure visualization
Structure viewer | Molecule: ![]() ![]() |
---|
-
Downloads & links
-
Download
PDBx/mmCIF format | ![]() | 184.9 KB | Display | ![]() |
---|---|---|---|---|
PDB format | ![]() | 149.7 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
---|
-Related structure data
-
Links
-
Assembly
Deposited unit | ![]()
| ||||||||
---|---|---|---|---|---|---|---|---|---|
1 | ![]()
| ||||||||
2 | ![]()
| ||||||||
Unit cell |
|
-
Components
#1: Protein | ![]() Mass: 45979.578 Da / Num. of mol.: 2 / Fragment: UNP residues 43-454 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() ![]() #2: Chemical | ![]() #3: Chemical | #4: Water | ChemComp-HOH / | ![]() |
---|
-Experimental details
-Experiment
Experiment | Method: ![]() |
---|
-
Sample preparation
Crystal | Density Matthews: 2.94 Å3/Da / Density % sol: 58.1 % |
---|---|
Crystal grow![]() | Temperature: 277 K / Method: vapor diffusion, hanging drop / Details: 15% PEG 3350, 200MM NA/K TARTRATE, 100MM HEPES PH7 |
-Data collection
Diffraction | Mean temperature: 100 K | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Diffraction source | Source: ![]() | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Detector | Type: RIGAKU RAXIS IV / Detector: IMAGE PLATE / Date: Feb 22, 2005 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation wavelength | Wavelength![]() | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection | Resolution: 1.83→20 Å / Num. obs: 88997 / % possible obs: 98.2 % / Redundancy: 4.1 % / Rmerge(I) obs: 0.114 / Χ2: 1.007 / Net I/av σ(I): 11.379 / Net I/σ(I): 5.5 / Num. measured all: 361899 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection shell |
|
-
Processing
Software |
| ||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Refinement | Resolution: 1.83→19.97 Å / Cor.coef. Fo:Fc: 0.9542 / Cor.coef. Fo:Fc free: 0.9408 / Occupancy max: 1 / Occupancy min: 1 / Cross valid method: THROUGHOUT / σ(F): 0
| ||||||||||||||||||||||||
Displacement parameters | Biso max: 105.54 Å2 / Biso mean: 17.5195 Å2 / Biso min: 3 Å2
| ||||||||||||||||||||||||
Refine analyze | Luzzati coordinate error obs: 0.226 Å | ||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.83→19.97 Å
| ||||||||||||||||||||||||
Refine LS restraints |
| ||||||||||||||||||||||||
LS refinement shell | Resolution: 1.83→1.88 Å / Total num. of bins used: 20
| ||||||||||||||||||||||||
Xplor file |
|