Download MendeleyStructure of BACE1 complex with an anti-HMC-type inhibitor
Akaji, K., Teruya, K., Akiyama, T., Sanjho, A., Yamashita, E., Nakagawa, A.To be published.
4TRY
Structure of BACE1 complex with a HEA-type inhibitor
- PDB DOI: https://doi.org/10.2210/pdb4TRY/pdb
- Classification: HYDROLASE/HYDROLASE INHIBITOR
- Organism(s): Homo sapiens, synthetic construct
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): No
- Deposited: 2014-06-18 Released: 2015-07-29
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.75 Å
- R-Value Free: 0.252
- R-Value Work: 0.179
- R-Value Observed: 0.183
wwPDB Validation 3D Report Full Report
This is version 1.2 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 | 388 | Homo sapiens | Mutation(s): 0 Gene Names: BACE1, BACE, KIAA1149 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 | |||||
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Find similar proteins by: Sequence | 3D Structure
Entity ID: 2 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| GLU-ILE-TIH-THC-NVA | 4 | synthetic construct | Mutation(s): 0 |  | |
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Modified Residues 1 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Type | Formula | 2D Diagram | Parent |
| TIH Query on TIH | D, E, F | L-PEPTIDE LINKING | C7 H9 N O2 S |  | ALA |
Biologically Interesting Molecules (External Reference) 1 Unique
Entity ID: 2 | |||||
|---|---|---|---|---|---|
| ID | Chains | Name | Type/Class | 2D Diagram | 3D Interactions |
| PRD_002106 Query on PRD_002106 | D, E, F | syn-HEA type inhibitor | Peptide-like / Enzyme inhibitor |  | |
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.75 Å
- R-Value Free: 0.252
- R-Value Work: 0.179
- R-Value Observed: 0.183
- Space Group: P 1 21 1
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 82.326 | α = 90 |
| b = 102.618 | β = 103.53 |
| c = 101.287 | γ = 90 |
| Software Name | Purpose |
|---|---|
| DENZO | data collection |
| SCALEPACK | data reduction |
| REFMAC | refinement |
| PDB_EXTRACT | data extraction |
| MOLREP | model building |
| DENZO | data reduction |
| SCALEPACK | data scaling |
| MOLREP | phasing |
Entry History
Deposition Data
- Released Date: 2015-07-29 Deposition Author(s): Akaji, K., Teruya, K., Akiyama, T., Sanjho, A., Yamashita, E., Nakagawa, A.
Revision History (Full details and data files)
- Version 1.0: 2015-07-29
Type: Initial release - Version 1.1: 2020-01-29
Changes: Data collection, Derived calculations, Source and taxonomy - Version 1.2: 2023-11-08
Changes: Data collection, Database references, Refinement description
