Download MendeleyX-ray structural study of human neutrophil elastase inhibition with a series of azaindoles, azaindazoles and isoxazolones
Gerace, A., Masini, V., Crocetti, L., Giovannoni, M.P., Ferraroni, M.(2023) J Mol Struct 1274: 134595
8B04
STRUCTURE OF PORCINE PANCREATIC ELASTASE BOUND TO A FRAGMENT OF AN ISOXAZOLONE INHIBITOR
- PDB DOI: https://doi.org/10.2210/pdb8B04/pdb
- Classification: LYASE
- Organism(s): Sus scrofa
- Mutation(s): No
- Deposited: 2022-09-07 Released: 2023-09-20
- Funding Organization(s): Not funded
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.60 Å
- R-Value Free: 0.188
- R-Value Work: 0.172
- R-Value Observed: 0.173
This is version 1.1 of the entry. See complete history.
Literature
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| Chymotrypsin-like elastase family member 1 | 266 | Sus scrofa | Mutation(s): 0 EC: 3.4.21.36 |  | |
UniProt | |||||
Find proteins for P00772 (Sus scrofa) Explore P00772 Go to UniProtKB: P00772 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P00772 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| OU0 (Subject of Investigation/LOI) Query on OU0 | D [auth A] | 2-cyclopropylcarbonyl-3-propan-2-yl-1,2-oxazol-5-one C10 H13 N O3 MMPUYLPCMYQJRV-UHFFFAOYSA-N |  | ||
| DMS Query on DMS | B [auth A], C [auth A] | DIMETHYL SULFOXIDE C2 H6 O S IAZDPXIOMUYVGZ-UHFFFAOYSA-N |  | ||
| CA Query on CA | E [auth A] | CALCIUM ION Ca BHPQYMZQTOCNFJ-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.60 Å
- R-Value Free: 0.188
- R-Value Work: 0.172
- R-Value Observed: 0.173
- Space Group: P 21 21 21
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 51.22 | α = 90 |
| b = 58.64 | β = 90 |
| c = 74.91 | γ = 90 |
| Software Name | Purpose |
|---|---|
| XDS | data reduction |
| XSCALE | data scaling |
| REFMAC | refinement |
| PDB_EXTRACT | data extraction |
| REFMAC | phasing |
Entry History & Funding Information
Deposition Data
- Released Date: 2023-09-20 Deposition Author(s): Ferraroni, M., Giovannoni, P., Masini, V.
| Funding Organization | Location | Grant Number |
|---|---|---|
| Not funded | -- |
Revision History (Full details and data files)
- Version 1.0: 2023-09-20
Type: Initial release - Version 1.1: 2024-11-13
Changes: Structure summary
