Download MendeleyCrystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor SDDC-0001912
Abendroth, J.A., Dranow, D.M., Zigweid, R.M., Lorimer, D.D., Horanyi, P.S., Edwards, T.E.To be published.
7KI9
Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor SDDC-0001912
- PDB DOI: https://doi.org/10.2210/pdb7KI9/pdb
- Classification: OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR
- Organism(s): Mycobacterium ulcerans Agy99
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): Yes
- Deposited: 2020-10-23 Released: 2021-07-07
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.25 Å
- R-Value Free: 0.165
- R-Value Work: 0.134
- R-Value Observed: 0.136
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 | 173 | Mycobacterium ulcerans Agy99 | Mutation(s): 2 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 2 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| NAP (Subject of Investigation/LOI) Query on NAP | B [auth A] | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE C21 H28 N7 O17 P3 XJLXINKUBYWONI-NNYOXOHSSA-N |  | ||
| WFJ (Subject of Investigation/LOI) Query on WFJ | C [auth A] | 1-[2-(3-{[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]methyl}azetidin-1-yl)phenyl]piperidine-4-carboxylic acid C22 H30 N6 O3 HUNFOZYRLCOIAK-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.25 Å
- R-Value Free: 0.165
- R-Value Work: 0.134
- R-Value Observed: 0.136
- Space Group: P 1 21 1
- Diffraction Data: https://doi.org/10.18430/m37ki9
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 29.43 | α = 90 |
| b = 70.79 | β = 111.48 |
| c = 36.18 | γ = 90 |
| Software Name | Purpose |
|---|---|
| XDS | data reduction |
| XSCALE | data scaling |
| PHENIX | refinement |
| PDB_EXTRACT | data extraction |
| PHASER | phasing |
| PHENIX | model building |
| Coot | model building |
Entry History
Deposition Data
- Released Date: 2021-07-07 Deposition Author(s): Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Revision History (Full details and data files)
- Version 1.0: 2021-07-07
Type: Initial release - Version 1.1: 2023-10-18
Changes: Data collection, Database references, Refinement description
