Download MendeleySAR studies of heterocyclic propargyl-linked TMP analogs targeting Bacillus dihydrofolate reductase
Anderson, A.C., Beierlein, J.M., Viswanathan, K., Wright, D.L.To be published.
3SAI
Bacuills anthracis Dihydrofolate Reductase bound to propargyl-linked TMP analog, UCP1015
- PDB DOI: https://doi.org/10.2210/pdb3SAI/pdb
- Classification: OXIDOREDUCTASE
- Organism(s): Bacillus anthracis
- Expression System: Escherichia coli
- Mutation(s): Yes
- Deposited: 2011-06-02 Released: 2012-06-13
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.25 ?
- R-Value Free: 0.253
- R-Value Work: 0.209
- R-Value Observed: 0.211
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 | 165 | Bacillus anthracis | Mutation(s): 1 Gene Names: BAS2083, BA_2237, dfrA, GBAA2237, GBAA_2237 EC: 1.5.1.3 |  | |
UniProt | |||||
Find proteins for Q81R22 (Bacillus anthracis) Explore Q81R22 Go to UniProtKB: Q81R22 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | Q81R22 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 4 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| NAP Query on NAP | C [auth A], I [auth B] | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE C21 H28 N7 O17 P3 XJLXINKUBYWONI-NNYOXOHSSA-N |  | ||
| 9DR Query on 9DR | D [auth A], J [auth B] | 6-ethyl-5-{3-[3-methoxy-5-(pyridin-4-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine C21 H21 N5 O COHGVYNMDPBQFR-UHFFFAOYSA-N |  | ||
| PEG Query on PEG | E [auth A], F [auth A], H [auth A], K [auth B] | DI(HYDROXYETHYL)ETHER C4 H10 O3 MTHSVFCYNBDYFN-UHFFFAOYSA-N |  | ||
| NI Query on NI | G [auth A] | NICKEL (II) ION Ni VEQPNABPJHWNSG-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.25 ?
- R-Value Free: 0.253
- R-Value Work: 0.209
- R-Value Observed: 0.211
- Space Group: P 42
Unit Cell:
| Length ( ? ) | Angle ( ? ) |
|---|---|
| a = 77.88 | ¦Á = 90 |
| b = 77.88 | ¦Â = 90 |
| c = 67.06 | ¦Ă = 90 |
| Software Name | Purpose |
|---|---|
| REFMAC | refinement |
| PDB_EXTRACT | data extraction |
| StructureStudio | data collection |
| d*TREK | data reduction |
| d*TREK | data scaling |
| PHASER | phasing |
Entry History
Deposition Data
- Released Date: 2012-06-13 Deposition Author(s): Anderson, A.C., Beierlein, J.M.
Revision History (Full details and data files)
- Version 1.0: 2012-06-13
Type: Initial release - Version 1.1: 2023-09-13
Changes: Data collection, Database references, Derived calculations, Refinement description
