Download MendeleyIdentification of inhibitors targeting substrate-binding site in Mycobacterium tuberculosis FAD-dependent Thymidylate synthase (ThyX) through Virtual Screening: A New study de-fining the binding mechanism of Inhibitors
Surade, S.To be published.
5CHP
T. maritima ThyX in complex with TyC5-03
- PDB DOI: https://doi.org/10.2210/pdb5CHP/pdb
- Classification: HYDROLASE
- Organism(s): Thermotoga maritima
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): No
- Deposited: 2015-07-10 Released: 2016-10-19
- Funding Organization(s): EU FP6
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.70 Å
- R-Value Free: 0.201
- R-Value Work: 0.170
- R-Value Observed: 0.171
Starting Model: experimental
View more details
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 |
| Thymidylate synthase ThyX | 234 | Thermotoga maritima | Mutation(s): 0 Gene Names: thyX, thy1, TM_0449 EC: 2.1.1.148 |  | |
UniProt | |||||
Find proteins for Q9WYT0 (Thermotoga maritima (strain ATCC 43589 / DSM 3109 / JCM 10099 / NBRC 100826 / MSB8)) Explore Q9WYT0 Go to UniProtKB: Q9WYT0 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | Q9WYT0 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 2 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| FAD Query on FAD | B [auth A] | FLAVIN-ADENINE DINUCLEOTIDE C27 H33 N9 O15 P2 VWWQXMAJTJZDQX-UYBVJOGSSA-N |  | ||
| 51Q Query on 51Q | C [auth A] | (2S)-2-[(3-hydroxy-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)sulfanyl]propanoic acid C6 H7 N3 O4 S RHHZZMNGKMZLIA-REOHCLBHSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.70 Å
- R-Value Free: 0.201
- R-Value Work: 0.170
- R-Value Observed: 0.171
- Space Group: I 41 2 2
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 110.58 | α = 90 |
| b = 110.58 | β = 90 |
| c = 122.96 | γ = 90 |
| Software Name | Purpose |
|---|---|
| REFMAC | refinement |
| MOSFLM | data reduction |
| SCALA | data scaling |
| PHASER | phasing |
Entry History & Funding Information
Deposition Data
- Released Date: 2016-10-19 Deposition Author(s): Surade, S., Luciani, R., Saxena, P., Santucci, M., Ferrari, S., Venturelli, A., Marverti, G., Ponterini, G., Abell, C.A., Blundell, T.L., Costi, M.P.
| Funding Organization | Location | Grant Number |
|---|---|---|
| EU FP6 | United Kingdom | -- |
Revision History (Full details and data files)
- Version 1.0: 2016-10-19
Type: Initial release - Version 1.1: 2024-01-10
Changes: Data collection, Database references, Refinement description
