Download MendeleyStaphylococcus aureus Dihydrofolate Reductase complexed with NADPH and 6-ETHYL-5-[(3S)-3-[3-METHOXY-5-(PYRIDIN-4-YL)PHENYL]BUT-1-YN-1-YL]PYRIMIDINE-2,4-DIAMINE (UCP1106)
Anderson, A.C., Reeve, S.M.To be published.
5HF0
Staphylococcus aureus Dihydrofolate Reductase complexed with beta-NADPH, cyclic alpha-NADPH anomer and 3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-4'-methoxy-[1,1'-biphenyl]-4-carboxylic acid (UCP1106)
- PDB DOI: https://doi.org/10.2210/pdb5HF0/pdb
- Classification: OXIDOREDUCTASE
- Organism(s): Staphylococcus aureus
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): No
- Deposited: 2016-01-06 Released: 2017-01-18
- Funding Organization(s): National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.25 ?
- R-Value Free: 0.217
- R-Value Work: 0.168
- R-Value Observed: 0.170
This is version 1.3 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 | A [auth X] | 160 | Staphylococcus aureus | Mutation(s): 0 Gene Names: folA EC: 1.5.1.3 |  |
UniProt | |||||
Find proteins for P0A017 (Staphylococcus aureus) Explore P0A017 Go to UniProtKB: P0A017 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P0A017 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 4 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| XNP Query on XNP | D [auth X] | Tricyclic NADPH C21 H30 N7 O17 P3 AJKICLDTLPZSPE-MTKBYBFRSA-N |  | ||
| NAP Query on NAP | E [auth X] | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE C21 H28 N7 O17 P3 XJLXINKUBYWONI-NNYOXOHSSA-N |  | ||
| U06 Query on U06 | C [auth X] | 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-4-methoxy-phenyl]benzoic acid C23 H22 N4 O3 KQGRJTMRAQWNLV-UHFFFAOYSA-N |  | ||
| GOL Query on GOL | B [auth X] | GLYCEROL C3 H8 O3 PEDCQBHIVMGVHV-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.25 ?
- R-Value Free: 0.217
- R-Value Work: 0.168
- R-Value Observed: 0.170
- Space Group: P 61 2 2
Unit Cell:
| Length ( ? ) | Angle ( ? ) |
|---|---|
| a = 79.098 | ¦Á = 90 |
| b = 79.098 | ¦Â = 90 |
| c = 107.931 | ¦Ă = 120 |
| Software Name | Purpose |
|---|---|
| PHENIX | refinement |
| HKL-2000 | data reduction |
| Blu-Ice | data collection |
Entry History & Funding Information
Deposition Data
- Released Date: 2017-01-18 Deposition Author(s): Anderson, A.C., Reeve, S.M.
| Funding Organization | Location | Grant Number |
|---|---|---|
| National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID) | United States | AI111957 |
Revision History (Full details and data files)
- Version 1.0: 2017-01-18
Type: Initial release - Version 1.1: 2017-09-20
Changes: Author supporting evidence - Version 1.2: 2019-12-11
Changes: Author supporting evidence - Version 1.3: 2024-03-06
Changes: Data collection, Database references
