Download MendeleyCrystal structure of binary and ternary complexes of thymidylate synthase (ThyA) from Mycobacterium tuberculosis: insights into the selectivity and mode of inhibition
Reddy, M.C.M., Bruning, J.B., Harshbarger, W., Sacchettini, J.C.To be published.
3QJ7
Crystal Structure of the Mycobacterium tuberculosis Thymidylate synthase (ThyA) bound to dUMP
- PDB DOI: https://doi.org/10.2210/pdb3QJ7/pdb
- Classification: TRANSFERASE
- Organism(s): Mycobacterium tuberculosis
- Expression System: Escherichia coli
- Mutation(s): No
- Deposited: 2011-01-28 Released: 2011-06-15
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.50 Å
- R-Value Free: 0.217
- R-Value Work: 0.164
- R-Value Observed: 0.167
Starting Model: experimental
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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 |
| Thymidylate synthase | 264 | Mycobacterium tuberculosis | Mutation(s): 0 Gene Names: MT2834, MTV002.29c, thyA EC: 2.1.1.45 |  | |
UniProt | |||||
Find proteins for P9WFR9 (Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)) Explore P9WFR9 Go to UniProtKB: P9WFR9 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P9WFR9 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
| Ligands 2 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| UMP Query on UMP | E [auth A], G [auth B], H [auth C], I [auth D] | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE C9 H13 N2 O8 P JSRLJPSBLDHEIO-SHYZEUOFSA-N |  | ||
| SPM Query on SPM | F [auth A] | SPERMINE C10 H26 N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.50 Å
- R-Value Free: 0.217
- R-Value Work: 0.164
- R-Value Observed: 0.167
- Space Group: C 1 2 1
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 184.956 | α = 90 |
| b = 84.85 | β = 131.21 |
| c = 130.065 | γ = 90 |
| Software Name | Purpose |
|---|---|
| SCALEPACK | data scaling |
| PHASER | phasing |
| PHENIX | refinement |
| PDB_EXTRACT | data extraction |
| HKL-2000 | data collection |
| DENZO | data reduction |
Entry History
Deposition Data
- Released Date: 2011-06-15 Deposition Author(s): Reddy, M.C.M., Bruning, J.B., Harshbarger, W., Sacchettini, J.C., TB Structural Genomics Consortium (TBSGC)
Revision History (Full details and data files)
- Version 1.0: 2011-06-15
Type: Initial release - Version 1.1: 2011-07-13
Changes: Version format compliance - Version 1.2: 2017-11-08
Changes: Refinement description - Version 1.3: 2023-09-13
Changes: Data collection, Database references, Derived calculations, Refinement description
