Download MendeleyCrystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-1190 (racemic mixture)
Mayclin, S.J., Conrady, D.G., Lorimer, D.D.To be published.
5SCX
Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-1190 (racemic mixture)
- PDB DOI: https://doi.org/10.2210/pdb5SCX/pdb
- Deposition Group: G_1002223 (ground state) ExploreG_1002223
- Classification: OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR
- Organism(s): Mycobacterium tuberculosis H37Rv
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): No
- Deposited: 2021-12-20 Released: 2022-02-09
- Funding Organization(s): National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.30 ?
- R-Value Free: 0.175
- R-Value Work: 0.136
- R-Value Observed: 0.138
This is version 1.2 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 | 179 | 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 4 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 |  | ||
| HJI (Subject of Investigation/LOI) Query on HJI | C [auth A] | (2R)-2-[(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid C19 H24 F2 N4 O4 UXIGBQRLXSDLOT-LBPRGKRZSA-N |  | ||
| EDO Query on EDO | E [auth A] | 1,2-ETHANEDIOL C2 H6 O2 LYCAIKOWRPUZTN-UHFFFAOYSA-N |  | ||
| NA Query on NA | D [auth A] | SODIUM ION Na FKNQFGJONOIPTF-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.30 ?
- R-Value Free: 0.175
- R-Value Work: 0.136
- R-Value Observed: 0.138
- Space Group: P 21 21 21
Unit Cell:
| Length ( ? ) | Angle ( ? ) |
|---|---|
| a = 29.28 | ¦Á = 90 |
| b = 67.28 | ¦Â = 90 |
| c = 72.29 | ¦Ă = 90 |
| Software Name | Purpose |
|---|---|
| XDS | data reduction |
| XSCALE | data scaling |
| PHENIX | refinement |
| PDB_EXTRACT | data extraction |
| PHENIX | model building |
| Coot | model building |
| PHENIX | phasing |
Entry History & Funding Information
Deposition Data
- Released Date: 2022-02-09 Deposition Author(s): Seattle Structural Genomics Center for Infectious Disease (SSGCID)
| Funding Organization | Location | Grant Number |
|---|---|---|
| National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID) | United States | HHSN272201700059C |
Revision History (Full details and data files)
- Version 1.0: 2022-02-09
Type: Initial release - Version 1.1: 2022-03-02
Changes: Other, Structure summary - Version 1.2: 2024-05-22
Changes: Data collection
