Download MendeleyDual inhibitors of Pseudomonas aeruginosa virulence factors LecA and LasB
Klein, A., Hirsch, A.To be published.
7Z68
Pseudomonas aeruginosa Elastase in complex with a Thiol based inhibitor (R-and S-configured)
- PDB DOI: https://doi.org/10.2210/pdb7Z68/pdb
- Classification: HYDROLASE
- Organism(s): Pseudomonas aeruginosa
- Mutation(s): No
- Deposited: 2022-03-11 Released: 2023-09-20
- Funding Organization(s): Alexander von Humboldt Foundation, Helmholtz Association, European Research Council (ERC)
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.50 Å
- R-Value Free: 0.195
- R-Value Work: 0.157
- R-Value Observed: 0.158
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 |
| Keratinase KP2 | 301 | Pseudomonas aeruginosa | Mutation(s): 0 EC: 3.4.24 (PDB Primary Data), 3.4.24.26 (UniProt) |  | |
UniProt | |||||
Find proteins for P14756 (Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1)) Explore P14756 Go to UniProtKB: P14756 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P14756 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 4 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| IEV (Subject of Investigation/LOI) Query on IEV | D [auth A] | (2~{R})-~{N}-[4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylphenyl]-3-phenyl-2-sulfanyl-propanamide C21 H25 N O6 S2 HPCWXOFHBXEOLS-SPGUCQGKSA-N |  | ||
| GOL Query on GOL | E [auth A] | GLYCEROL C3 H8 O3 PEDCQBHIVMGVHV-UHFFFAOYSA-N |  | ||
| ZN Query on ZN | C [auth A] | ZINC ION Zn PTFCDOFLOPIGGS-UHFFFAOYSA-N |  | ||
| CA Query on CA | B [auth A] | CALCIUM ION Ca BHPQYMZQTOCNFJ-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.50 Å
- R-Value Free: 0.195
- R-Value Work: 0.157
- R-Value Observed: 0.158
- Space Group: P 1 21 1
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 39.316 | α = 90 |
| b = 92.527 | β = 114.227 |
| c = 40.745 | γ = 90 |
| Software Name | Purpose |
|---|---|
| PHENIX | refinement |
| Coot | model building |
| XDS | data reduction |
| Aimless | data scaling |
| PHASER | phasing |
Entry History & Funding Information
Deposition Data
- Released Date: 2023-09-20 Deposition Author(s): Klein, A., Hirsch, A.
| Funding Organization | Location | Grant Number |
|---|---|---|
| Alexander von Humboldt Foundation | Germany | -- |
| Helmholtz Association | Germany | -- |
| European Research Council (ERC) | European Union | 716311 |
| European Research Council (ERC) | European Union | 757913 |
Revision History (Full details and data files)
- Version 1.0: 2023-09-20
Type: Initial release - Version 1.1: 2024-01-17
Changes: Author supporting evidence, Database references - Version 1.2: 2024-11-06
Changes: Structure summary
