Download MendeleyDiscovery of 2-((1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)methyl)acrylic acids as potent MBL inhibitors
Liang, G.Q., Wang, S.Y., Li, G.B.To be published.
8YO2 | pdb_00008yo2
Metallo-beta-lactamase VIM-2 in Complex with MBL Inhibitor B4
- PDB DOI: https://doi.org/10.2210/pdb8YO2/pdb
- Classification: METAL BINDING PROTEIN/INHIBITOR
- Organism(s): Enterobacteriaceae
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): No
- Deposited: 2024-03-12 Released: 2025-03-19
- Funding Organization(s): National Natural Science Foundation of China (NSFC)
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.50 ?
- R-Value Free: 0.215 (Depositor), 0.220 (DCC)
- R-Value Work: 0.184 (Depositor), 0.198 (DCC)
- R-Value Observed: 0.185 (Depositor)
This is version 1.0 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 |
| Metallo-beta-lactamase VIM-2 | 232 | Enterobacteriaceae | Mutation(s): 0 |  | |
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 2 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| A1LZ4 (Subject of Investigation/LOI) Query on A1LZ4 | E [auth A], H [auth B] | 2-[[(3~{R})-6-chloranyl-1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-3-yl]methyl]prop-2-enoic acid C11 H11 B Cl O5 SGRBFLNXBYZQFQ-SNVBAGLBSA-N |  | ||
| ZN Query on ZN | C [auth A], D [auth A], F [auth B], G [auth B] | ZINC ION Zn PTFCDOFLOPIGGS-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.50 ?
- R-Value Free: 0.215 (Depositor), 0.220 (DCC)
- R-Value Work: 0.184 (Depositor), 0.198 (DCC)
- R-Value Observed: 0.185 (Depositor)
Space Group: C 1 2 1
Unit Cell:
| Length ( ? ) | Angle ( ? ) |
|---|---|
| a = 101.588 | ¦Á = 90 |
| b = 79.095 | ¦Â = 129.97 |
| c = 66.925 | ¦Ă = 90 |
| Software Name | Purpose |
|---|---|
| PHENIX | refinement |
| SCALEPACK | data scaling |
| HKL-3000 | data reduction |
| PHASER | phasing |
Entry History & Funding Information
Deposition Data
- Released Date: 2025-03-19 Deposition Author(s): Wang, S.Y., Wang, S.Y.
| Funding Organization | Location | Grant Number |
|---|---|---|
| National Natural Science Foundation of China (NSFC) | China | -- |
Revision History (Full details and data files)
- Version 1.0: 2025-03-19
Type: Initial release
