Download MendeleyStructural Studies of Early Events in Catalysis by Thymidylate Synthase
Arendall III, W.B., Hyatt, D.C., Roberts, S.A., Weichsel, A., Dahlgren, A.L., Maley, F., Montfort, W.R.To be published.
3BHL
E.coli thymidylate synthase complexes with 5-NO2dUMP and tetrahydrofolate at 1.4 A resolution
- PDB DOI: https://doi.org/10.2210/pdb3BHL/pdb
- Classification: TRANSFERASE
- Organism(s): Escherichia coli
- Expression System: Escherichia coli
- Mutation(s): No
- Deposited: 2007-11-28 Released: 2008-12-02
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.40 Å
- R-Value Free: 0.203
- R-Value Work: 0.174
- R-Value Observed: 0.176
Starting Model: experimental
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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 |
| Thymidylate synthase | 264 | Escherichia coli | Mutation(s): 0 Gene Names: thyA EC: 2.1.1.45 |  | |
UniProt | |||||
Find proteins for P0A884 (Escherichia coli (strain K12)) Explore P0A884 Go to UniProtKB: P0A884 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P0A884 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
| Ligands 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| THG Query on THG | D [auth A], H [auth B] | (6S)-5,6,7,8-TETRAHYDROFOLATE C19 H23 N7 O6 MSTNYGQPCMXVAQ-RYUDHWBXSA-N |  | ||
| NDU Query on NDU | C [auth A], G [auth B] | 2'-DEOXY-5-NITROURIDINE 5'-MONOPHOSPHATE C9 H14 N3 O10 P ZYBJIJYGXJSDTC-XZBKPIIZSA-N |  | ||
| SO4 Query on SO4 | E [auth A], F [auth A], I [auth B] | SULFATE ION O4 S QAOWNCQODCNURD-UHFFFAOYSA-L |  | ||
| Modified Residues 1 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Type | Formula | 2D Diagram | Parent |
| CXM Query on CXM | A, B | L-PEPTIDE LINKING | C6 H11 N O4 S |  | MET |
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.40 Å
- R-Value Free: 0.203
- R-Value Work: 0.174
- R-Value Observed: 0.176
- Space Group: P 63
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 124.87 | α = 90 |
| b = 124.87 | β = 90 |
| c = 66.394 | γ = 120 |
| Software Name | Purpose |
|---|---|
| REFMAC | refinement |
| CrystalClear | data reduction |
| CrystalClear | data scaling |
Entry History
Deposition Data
- Released Date: 2008-12-02 Deposition Author(s): Roberts, S.A., Montfort, W.R.
Revision History (Full details and data files)
- Version 1.0: 2008-12-02
Type: Initial release - Version 1.1: 2011-07-13
Changes: Non-polymer description, Version format compliance - Version 1.2: 2023-08-30
Changes: Data collection, Database references, Derived calculations, Refinement description
