Download MendeleyPyridazinones: A Novel Scaffold with Excellent Physicochemical Properties and Safety Profile for a Clinically Validated Target of Mycobacterium Tuberculosis
Lange, S.To be published.
4D0R
Mtb InhA complex with Pyradizinone compound 1
- PDB DOI: https://doi.org/10.2210/pdb4D0R/pdb
- Classification: OXIDOREDUCTASE
- Organism(s): Mycobacterium tuberculosis H37Rv
- Expression System: Escherichia coli BL21
- Mutation(s): No
- Deposited: 2014-04-29 Released: 2015-05-20
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.75 Å
- R-Value Free: 0.241
- R-Value Work: 0.217
- R-Value Observed: 0.218
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 |
| ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH] | 269 | Mycobacterium tuberculosis H37Rv | Mutation(s): 0 EC: 1.3.1.9 |  | |
UniProt | |||||
Find proteins for P9WGR1 (Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)) Explore P9WGR1 Go to UniProtKB: P9WGR1 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P9WGR1 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
| Ligands 2 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| NAD Query on NAD | B [auth A] | NICOTINAMIDE-ADENINE-DINUCLEOTIDE C21 H27 N7 O14 P2 BAWFJGJZGIEFAR-NNYOXOHSSA-N |  | ||
| 41I Query on 41I | C [auth A] | 4-(4-chlorophenoxy)-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxamide C17 H12 Cl N3 O3 JNJFDMSSDRBEMQ-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.75 Å
- R-Value Free: 0.241
- R-Value Work: 0.217
- R-Value Observed: 0.218
- Space Group: P 62 2 2
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 96.997 | α = 90 |
| b = 96.997 | β = 90 |
| c = 139.137 | γ = 120 |
| Software Name | Purpose |
|---|---|
| BUSTER | refinement |
| XDS | data reduction |
| SCALA | data scaling |
| AMoRE | phasing |
Entry History
Deposition Data
- Released Date: 2015-05-20 Deposition Author(s): Read, J.A., Gingell, H., Madhavapeddi, P., Lange, S.
Revision History (Full details and data files)
- Version 1.0: 2015-05-20
Type: Initial release - Version 1.1: 2018-04-04
Changes: Data collection
