Download MendeleyCrystal structure of dihydrofolate reductase from Mycobacterium ulcerans with SDDC-0001565 inhibitor
Mayclin, S.J., Abendroth, J.A., Lorimer, D.D., Horanyi, P.S., Edwards, T.E.To be published.
6UWQ
Crystal structure of dihydrofolate reductase from Mycobacterium ulcerans with SDDC-0001565 inhibitor
- PDB DOI: https://doi.org/10.2210/pdb6UWQ/pdb
- Classification: OXIDOREDUCTASE
- Organism(s): Mycobacterium ulcerans Agy99
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): No
- Deposited: 2019-11-05 Released: 2020-11-11
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.50 Å
- R-Value Free: 0.179
- R-Value Work: 0.131
- R-Value Observed: 0.136
Starting Model: experimental
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wwPDB Validation 3D Report Full Report
Currently 6UWQ does not have a validation slider image.
This is version 1.1 of the entry. See complete history.
Literature
To be published.
Macromolecules
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(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| Dihydrofolate reductase | 173 | Mycobacterium ulcerans Agy99 | Mutation(s): 0 Gene Names: dfrA, MUL_2179 EC: 1.5.1.3 |  | |
UniProt | |||||
Find proteins for A0PQG8 (Mycobacterium ulcerans (strain Agy99)) Explore A0PQG8 Go to UniProtKB: A0PQG8 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | A0PQG8 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
| Ligands 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| NAP Query on NAP | B [auth A] | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE C21 H28 N7 O17 P3 XJLXINKUBYWONI-NNYOXOHSSA-N |  | ||
| QKJ (Subject of Investigation/LOI) Query on QKJ | C [auth A] | 3-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid C18 H24 N4 O4 HMQJRDLOETYJSB-UHFFFAOYSA-N |  | ||
| EDO Query on EDO | D [auth A], E [auth A] | 1,2-ETHANEDIOL C2 H6 O2 LYCAIKOWRPUZTN-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.50 Å
- R-Value Free: 0.179
- R-Value Work: 0.131
- R-Value Observed: 0.136
- Space Group: P 1 21 1
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 29.29 | α = 90 |
| b = 70.75 | β = 110.991 |
| c = 35.99 | γ = 90 |
| Software Name | Purpose |
|---|---|
| XDS | data reduction |
| XSCALE | data scaling |
| PHASER | phasing |
| PHENIX | refinement |
| PDB_EXTRACT | data extraction |
Structure Validation
Currently 6UWQ does not have a validation slider image.
Entry History
Deposition Data
- Released Date: 2020-11-11 Deposition Author(s): Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Revision History (Full details and data files)
- Version 1.0: 2020-11-11
Type: Initial release - Version 1.1: 2023-10-11
Changes: Data collection, Database references, Refinement description
