Download MendeleyCrystal Structure of Mycobacterium tuberculosis Dihydrofolate Reductase Bound p218 Inhibitor
Mayclin, S.J., Fairman, J.W., Lorimer, D.D., Edwards, T.E.To be published.
5UJF
Crystal Structure of Mycobacterium tuberculosis Dihydrofolate Reductase Bound p218 Inhibitor
- PDB DOI: https://doi.org/10.2210/pdb5UJF/pdb
- Classification: OXIDOREDUCTASE
- Organism(s): Mycobacterium tuberculosis H37Rv
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): No
- Deposited: 2017-01-17 Released: 2017-02-01
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.30 ?
- R-Value Free: 0.227
- R-Value Work: 0.179
- R-Value Observed: 0.181
Starting Model: experimental
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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 |
| Dihydrofolate reductase | 180 | Mycobacterium tuberculosis H37Rv | Mutation(s): 0 Gene Names: folA, dfrA, Rv2763c, MTV002.28c EC: 1.5.1.3 |  | |
UniProt | |||||
Find proteins for P9WNX1 (Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)) Explore P9WNX1 Go to UniProtKB: P9WNX1 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P9WNX1 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| MMV Query on MMV | F [auth A] | 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid C18 H24 N4 O4 VDGXZSSDCDPCRF-UHFFFAOYSA-N |  | ||
| SO4 Query on SO4 | B [auth A], C [auth A], D [auth A] | SULFATE ION O4 S QAOWNCQODCNURD-UHFFFAOYSA-L |  | ||
| EDO Query on EDO | E [auth A] | 1,2-ETHANEDIOL C2 H6 O2 LYCAIKOWRPUZTN-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.30 ?
- R-Value Free: 0.227
- R-Value Work: 0.179
- R-Value Observed: 0.181
- Space Group: P 32 2 1
Unit Cell:
| Length ( ? ) | Angle ( ? ) |
|---|---|
| a = 59.49 | ¦Á = 90 |
| b = 59.49 | ¦Â = 90 |
| c = 102.67 | ¦Ă = 120 |
| Software Name | Purpose |
|---|---|
| XSCALE | data scaling |
| PHENIX | refinement |
| PDB_EXTRACT | data extraction |
| XDS | data reduction |
| PHASER | phasing |
Entry History
Deposition Data
- Released Date: 2017-02-01 Deposition Author(s): Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Revision History (Full details and data files)
- Version 1.0: 2017-02-01
Type: Initial release - Version 1.1: 2023-10-04
Changes: Data collection, Database references, Refinement description
