Download MendeleyDynamic switching and partial occupancies of a small molecule inhibitor complex of DHFR
Collins, E.J., Lee, A.L., Carroll, M.J., Gromova, A.V., Miller, K.R., Singleton, S.F.To be published.
3KFY
Dynamic switching and partial occupancies of a small molecule inhibitor complex of DHFR
- PDB DOI: https://doi.org/10.2210/pdb3KFY/pdb
- Classification: OXIDOREDUCTASE
- Organism(s): Escherichia coli K-12
- Mutation(s): Yes
- Deposited: 2009-10-28 Released: 2010-12-08
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.08 Å
- R-Value Free: 0.243
- R-Value Work: 0.194
- R-Value Observed: 0.197
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 | 159 | Escherichia coli K-12 | Mutation(s): 1 EC: 1.5.1.3 |  | |
UniProt | |||||
Find proteins for P0ABQ4 (Escherichia coli (strain K12)) Explore P0ABQ4 Go to UniProtKB: P0ABQ4 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P0ABQ4 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
| Ligands 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| NDP Query on NDP | B [auth A] | NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE C21 H30 N7 O17 P3 ACFIXJIJDZMPPO-NNYOXOHSSA-N |  | ||
| JZM Query on JZM | C [auth A] | 5-[(4-chlorophenyl)sulfanyl]quinazoline-2,4-diamine C14 H11 Cl N4 S AVRPDIOCAAWICH-UHFFFAOYSA-N |  | ||
| CA Query on CA | D [auth A], E [auth A], F [auth A] | CALCIUM ION Ca BHPQYMZQTOCNFJ-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.08 Å
- R-Value Free: 0.243
- R-Value Work: 0.194
- R-Value Observed: 0.197
- Space Group: P 21 21 21
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 34.23 | α = 90 |
| b = 44.89 | β = 90 |
| c = 98.01 | γ = 90 |
| Software Name | Purpose |
|---|---|
| StructureStudio | data collection |
| PHASER | phasing |
| BUSTER | refinement |
| d*TREK | data reduction |
Entry History
Deposition Data
- Released Date: 2010-12-08 Deposition Author(s): Collins, E.J., Lee, A.L., Carroll, M.J., Gromova, A.V., Miller, K.R., Singleton, S.F.
Revision History (Full details and data files)
- Version 1.0: 2010-12-08
Type: Initial release - Version 1.1: 2011-07-13
Changes: Version format compliance - Version 1.2: 2023-09-06
Changes: Data collection, Database references, Derived calculations, Refinement description
