Download MendeleyDiscovery of gofabicin: a bactericidal FabI-inhibitor that clears antibiotic-resistant Neisseria gonorrhoeae in vivo
Ronin, C., Gerusz, V., Ciesielski, F.To be published.
9S5X | pdb_00009s5x
Crystal structure of Neisseria gonorrhoeae FabI in complex with NADH and (E)-3-((2R,3S)-3-hydroxy-2-methyl-4-oxo-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl)-N-methyl-N-((3-methylbenzofuran-2-yl)methyl)acrylamide
- PDB DOI: https://doi.org/10.2210/pdb9S5X/pdb
- Classification: OXIDOREDUCTASE
- Organism(s): Neisseria gonorrhoeae
- Expression System: Escherichia coli
- Mutation(s): No
- Deposited: 2025-07-30 Released: 2025-08-20
- Funding Organization(s): Other government
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.34 Å
- R-Value Free: 0.196 (Depositor), 0.197 (DCC)
- R-Value Work: 0.167 (Depositor), 0.167 (DCC)
- R-Value Observed: 0.168 (Depositor)
Starting Model: experimental
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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 |
| Enoyl-[acyl-carrier-protein] reductase [NADH] | 281 | Neisseria gonorrhoeae | Mutation(s): 0 Gene Names: NGO_1666 EC: 1.3.1.9 |  | |
UniProt | |||||
Find proteins for Q5F696 (Neisseria gonorrhoeae (strain ATCC 700825 / FA 1090)) Explore Q5F696 Go to UniProtKB: Q5F696 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | Q5F696 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 2 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| NAD Query on NAD | D [auth A], F [auth B] | NICOTINAMIDE-ADENINE-DINUCLEOTIDE C21 H27 N7 O14 P2 BAWFJGJZGIEFAR-NNYOXOHSSA-N |  | ||
| A1H1H (Subject of Investigation/LOI) Query on A1H1H | C [auth A], E [auth B] | (~{E})-~{N}-methyl-~{N}-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2~{R},3~{S})-2-methyl-3-oxidanyl-4-oxidanylidene-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]prop-2-enamide C23 H24 N4 O4 YEFHSSWFLULRED-UGZSOSCUSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.34 Å
- R-Value Free: 0.196 (Depositor), 0.197 (DCC)
- R-Value Work: 0.167 (Depositor), 0.167 (DCC)
- R-Value Observed: 0.168 (Depositor)
Space Group: P 61 2 2
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 91.26 | α = 90 |
| b = 91.26 | β = 90 |
| c = 241.06 | γ = 120 |
| Software Name | Purpose |
|---|---|
| REFMAC | refinement |
| PHASER | phasing |
| PDB_EXTRACT | data extraction |
| autoPROC | data reduction |
| autoPROC | data scaling |
Entry History & Funding Information
Deposition Data
- Released Date: 2025-08-20 Deposition Author(s): Ronin, C., Gerusz, V., Ciesielski, F.
| Funding Organization | Location | Grant Number |
|---|---|---|
| Other government | Switzerland | 75A50122C00028 |
Revision History (Full details and data files)
- Version 1.0: 2025-08-20
Type: Initial release
