Download MendeleyLead Generation of Bace1 Inhibitors by Coupling Non-Amidine New Warheads to a Known Binding Scaffold
Pendrill, R., Kolmodin, K., Johansson, P., Plobeck, N.To be published.
4B0Q
Lead Generation of BACE1 Inhibitors by Coupling Non-amidine New Warheads to a Known Binding Scaffold
- PDB DOI: https://doi.org/10.2210/pdb4B0Q/pdb
- Classification: HYDROLASE
- Organism(s): Homo sapiens
- Expression System: Escherichia coli
- Mutation(s): No
- Deposited: 2012-07-04 Released: 2013-07-24
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.87 ?
- R-Value Free: 0.225
- R-Value Work: 0.177
- R-Value Observed: 0.180
This is version 1.1 of the entry. See complete history.
Literature
To be published.
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| BETA-SECRETASE 1 | 384 | Homo sapiens | Mutation(s): 0 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 Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P56817 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 2 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| GMF Query on GMF | B [auth A] | 2-[[3-(3-methoxyphenyl)phenyl]-(4-pyridyl)methyl]guanidine C20 H20 N4 O LSPQISZRKHVJOD-LJQANCHMSA-N |  | ||
| ACT Query on ACT | C [auth A], D [auth A], E [auth A] | ACETATE ION C2 H3 O2 QTBSBXVTEAMEQO-UHFFFAOYSA-M |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.87 ?
- R-Value Free: 0.225
- R-Value Work: 0.177
- R-Value Observed: 0.180
- Space Group: P 21 21 21
Unit Cell:
| Length ( ? ) | Angle ( ? ) |
|---|---|
| a = 47.571 | ¦Á = 90 |
| b = 76.277 | ¦Â = 90 |
| c = 103.939 | ¦Ă = 90 |
| Software Name | Purpose |
|---|---|
| BUSTER | refinement |
| MOSFLM | data reduction |
| SCALA | data scaling |
| MOLREP | phasing |
Entry History
Deposition Data
- Released Date: 2013-07-24 Deposition Author(s): Pendrill, R., Kolmodin, K., Johansson, P., Plobeck, N.
Revision History (Full details and data files)
- Version 1.0: 2013-07-24
Type: Initial release - Version 1.1: 2024-10-23
Changes: Data collection, Database references, Derived calculations, Other, Structure summary
