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., Sacchettini, J.C.To be published.
4FOA
Crystal Structure of the Mtb ThyA in Complex with 5-fluoro-dUMP
- PDB DOI: https://doi.org/10.2210/pdb4FOA/pdb
- Classification: TRANSFERASE
- Organism(s): Mycobacterium tuberculosis H37Rv
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): No
- Deposited: 2012-06-20 Released: 2013-08-07
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.25 ?
- R-Value Free: 0.211
- R-Value Work: 0.164
- R-Value Observed: 0.167
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 | Mycobacterium tuberculosis H37Rv | Mutation(s): 0 Gene Names: MT2834, MTV002.29c, Rv2764c, 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 | |||||
| |||||
Small Molecules
| Ligands 1 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| UFP Query on UFP | E [auth A], F [auth B], G [auth C], H [auth D] | 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE C9 H12 F N2 O8 P HFEKDTCAMMOLQP-RRKCRQDMSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.25 ?
- R-Value Free: 0.211
- R-Value Work: 0.164
- R-Value Observed: 0.167
- Space Group: C 1 2 1
Unit Cell:
| Length ( ? ) | Angle ( ? ) |
|---|---|
| a = 182.796 | ¦Á = 90 |
| b = 82.601 | ¦Â = 131.9 |
| c = 125.584 | ¦Ă = 90 |
| Software Name | Purpose |
|---|---|
| DENZO | data reduction |
| SCALEPACK | data scaling |
| PHASER | phasing |
| PHENIX | refinement |
| PDB_EXTRACT | data extraction |
| HKL-2000 | data collection |
Entry History
Deposition Data
- Released Date: 2013-08-07 Deposition Author(s): Reddy, M.C.M., Bruning, J.B., Sacchettini, J.C., TB Structural Genomics Consortium (TBSGC)
Revision History (Full details and data files)
- Version 1.0: 2013-08-07
Type: Initial release - Version 1.1: 2017-11-15
Changes: Refinement description - Version 1.2: 2023-09-13
Changes: Data collection, Database references, Derived calculations, Refinement description
