Download MendeleyInhibition of metallo-lactamases with bicyclic compounds
Gonzalez, M.M., Gonzalez, J.M., Vila, A.J.To be published.
4NQ4
Bacillus cereus Zn-dependent metallo-beta-lactamase at pH 7
- PDB DOI: https://doi.org/10.2210/pdb4NQ4/pdb
- Classification: HYDROLASE
- Organism(s): Bacillus cereus
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): No
- Deposited: 2013-11-23 Released: 2014-11-26
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.67 ?
- R-Value Free: 0.300
- R-Value Work: 0.243
- R-Value Observed: 0.246
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-lactamase 2 | 222 | Bacillus cereus | Mutation(s): 0 Gene Names: blm EC: 3.5.2.6 |  | |
UniProt | |||||
Find proteins for P04190 (Bacillus cereus) Explore P04190 Go to UniProtKB: P04190 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P04190 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 2 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| ZN Query on ZN | B [auth A], C [auth A] | ZINC ION Zn PTFCDOFLOPIGGS-UHFFFAOYSA-N |  | ||
| K Query on K | D [auth A] | POTASSIUM ION K NPYPAHLBTDXSSS-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.67 ?
- R-Value Free: 0.300
- R-Value Work: 0.243
- R-Value Observed: 0.246
- Space Group: C 1 2 1
Unit Cell:
| Length ( ? ) | Angle ( ? ) |
|---|---|
| a = 53.115 | ¦Á = 90 |
| b = 60.81 | ¦Â = 93 |
| c = 69.251 | ¦Ă = 90 |
| Software Name | Purpose |
|---|---|
| SCALA | data scaling |
| PHASER | phasing |
| REFMAC | refinement |
| PDB_EXTRACT | data extraction |
| DENZO | data reduction |
| SCALEPACK | data scaling |
Entry History
Deposition Data
- Released Date: 2014-11-26 Deposition Author(s): Gonzalez, J.M., Gonzalez, M.M., Vila, A.J.
Revision History (Full details and data files)
- Version 1.0: 2014-11-26
Type: Initial release - Version 1.1: 2017-11-22
Changes: Refinement description - Version 1.2: 2024-02-28
Changes: Data collection, Database references, Derived calculations
