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Open data
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Basic information
Entry | Database: PDB / ID: 7n4n | ||||||
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Title | BACE-2 in complex with ligand 36 | ||||||
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![]() | HYDROLASE/INHIBITOR / BACE PROTEASE / ![]() | ||||||
Function / homology | ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Shaffer, P.L. | ||||||
![]() | ![]() Title: JNJ-67569762, A 2-Aminotetrahydropyridine-Based Selective BACE1 Inhibitor Targeting the S3 Pocket: From Discovery to Clinical Candidate. Authors: Rombouts, F.J.R. / Kusakabe, K.I. / Alexander, R. / Austin, N. / Borghys, H. / De Cleyn, M. / Dhuyvetter, D. / Gijsen, H.J.M. / Hrupka, B. / Jacobs, T. / Jerhaoui, S. / Lammens, L. / ...Authors: Rombouts, F.J.R. / Kusakabe, K.I. / Alexander, R. / Austin, N. / Borghys, H. / De Cleyn, M. / Dhuyvetter, D. / Gijsen, H.J.M. / Hrupka, B. / Jacobs, T. / Jerhaoui, S. / Lammens, L. / Leclercq, L. / Tsubone, K. / Ueno, T. / Morimoto, K. / Einaru, S. / Sumiyoshi, H. / Van den Bergh, A. / Vos, A. / Surkyn, M. / Teisman, A. / Moechars, D. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 395.7 KB | Display | ![]() |
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PDB format | ![]() | 335.8 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
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Links
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Assembly
Deposited unit | ![]()
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1 |
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Unit cell |
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Components
#1: Protein | ![]() Mass: 42105.391 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() ![]() | ||||
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#2: Protein | Mass: 12106.443 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() | ||||
#3: Chemical | ChemComp-0BK / | ||||
#4: Chemical | ChemComp-EDO / ![]() #5: Water | ChemComp-HOH / | ![]() Has ligand of interest | Y | |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.32 Å3/Da / Density % sol: 46.96 % |
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Crystal grow![]() | Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7 Details: 22.5% PEG-1500, 25 mM Bis-Tris Propane pH 7.0, 150 mM NaCl |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jun 16, 2017 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 1.41→61.57 Å / Num. obs: 96877 / % possible obs: 96 % / Redundancy: 2.4 % / Biso Wilson estimate: 25.979 Å2 / Rmerge(I) obs: 0.039 / Rrim(I) all: 0.05 / Χ2: 0.979 / Net I/σ(I): 11.89 |
Reflection shell | Resolution: 1.41→1.66 Å / Redundancy: 2.3 % / Rmerge(I) obs: 0.483 / Mean I/σ(I) obs: 1.94 / Num. unique obs: 37911 / Rrim(I) all: 0.624 / % possible all: 98 |
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Processing
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Refinement | Method to determine structure![]() ![]() Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 73.51 Å2 / Biso mean: 25.057 Å2 / Biso min: 7.36 Å2
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Refinement step | Cycle: final / Resolution: 1.41→61.57 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.41→1.447 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
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