Download MendeleyDesign, Synthesis and Activity Evaluation of Potent NAD+ DNA Ligase Inhibitors as Potential Antibacterial Agents.
Wang, T., Charifson, P., Wei, Y.To be published.
4EEQ
Crystal structure of E. faecalis DNA ligase with inhibitor
- PDB DOI: https://doi.org/10.2210/pdb4EEQ/pdb
- Classification: Ligase/Ligase inhibitor
- Organism(s): Enterococcus faecalis
- Mutation(s): No
- Deposited: 2012-03-28 Released: 2013-04-03
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.10 Å
- R-Value Free: 0.245
- R-Value Work: 0.184
- R-Value Observed: 0.192
This is version 1.1 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 |
| DNA ligase | 331 | Enterococcus faecalis | Mutation(s): 0 Gene Names: ligA, EF_0722 EC: 6.5.1.2 |  | |
UniProt | |||||
Find proteins for Q837V6 (Enterococcus faecalis (strain ATCC 700802 / V583)) Explore Q837V6 Go to UniProtKB: Q837V6 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | Q837V6 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
| Ligands 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| NMN Query on NMN | D [auth A] | BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE C11 H16 N2 O8 P DAYLJWODMCOQEW-TURQNECASA-O |  | ||
| 0OX Query on 0OX | E [auth A] | 4-amino-2-(cyclopentyloxy)pyrimidine-5-carboxamide C10 H14 N4 O2 YTVJKSRJMDSHEP-UHFFFAOYSA-N |  | ||
| SO4 Query on SO4 | B [auth A], C [auth A] | SULFATE ION O4 S QAOWNCQODCNURD-UHFFFAOYSA-L |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.10 Å
- R-Value Free: 0.245
- R-Value Work: 0.184
- R-Value Observed: 0.192
- Space Group: C 1 2 1
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 90.38 | α = 90 |
| b = 86.46 | β = 101.05 |
| c = 57 | γ = 90 |
| Software Name | Purpose |
|---|---|
| CrystalClear | data collection |
| AMoRE | phasing |
| CNX | refinement |
| DENZO | data reduction |
| SCALEPACK | data scaling |
Entry History
Deposition Data
- Released Date: 2013-04-03 Deposition Author(s): Wang, T., Charifson, P., Wei, Y.
Revision History (Full details and data files)
- Version 1.0: 2013-04-03
Type: Initial release - Version 1.1: 2024-02-28
Changes: Data collection, Database references, Derived calculations
