Download MendeleyFragment based inhibitor design of Mycobacterium tuberculosis BioA (http://hdl.handle.net/11299/171084)
Dai, R.(2015) Thesis
4XJL
Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with a HTS lead compound
- PDB DOI: https://doi.org/10.2210/pdb4XJL/pdb
- Classification: transferase/transferase inhibitor
- Organism(s): Mycobacterium tuberculosis H37Rv
- Expression System: Escherichia coli
- Mutation(s): No
- Deposited: 2015-01-08 Released: 2016-01-20
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.85 Å
- R-Value Free: 0.214
- R-Value Work: 0.190
- R-Value Observed: 0.191
This is version 2.1 of the entry. See complete history.
Literature
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| Adenosylmethionine-8-amino-7-oxononanoate aminotransferase | 457 | Mycobacterium tuberculosis H37Rv | Mutation(s): 0 Gene Names: bioA, Rv1568, MTCY336.35c EC: 2.6.1.62 |  | |
UniProt | |||||
Find proteins for P9WQ81 (Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)) Explore P9WQ81 Go to UniProtKB: P9WQ81 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P9WQ81 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
| Ligands 4 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| 41F Query on 41F | E [auth B], F [auth B] | N-(1,2,3-benzothiadiazol-5-yl)-4-phenylpiperazine-1-carboxamide C17 H17 N5 O S FFLVDHOMQBCRBY-UHFFFAOYSA-N |  | ||
| PLP Query on PLP | D [auth A], H [auth B] | PYRIDOXAL-5'-PHOSPHATE C8 H10 N O6 P NGVDGCNFYWLIFO-UHFFFAOYSA-N |  | ||
| PGE Query on PGE | C [auth A] | TRIETHYLENE GLYCOL C6 H14 O4 ZIBGPFATKBEMQZ-UHFFFAOYSA-N |  | ||
| PEG Query on PEG | G [auth B] | DI(HYDROXYETHYL)ETHER C4 H10 O3 MTHSVFCYNBDYFN-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.85 Å
- R-Value Free: 0.214
- R-Value Work: 0.190
- R-Value Observed: 0.191
- Space Group: P 21 21 21
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 63.294 | α = 90 |
| b = 66.008 | β = 90 |
| c = 203.634 | γ = 90 |
| Software Name | Purpose |
|---|---|
| REFMAC | refinement |
| PDB_EXTRACT | data extraction |
| SCALA | data scaling |
| PHASER | phasing |
Entry History
Deposition Data
- Released Date: 2016-01-20 Deposition Author(s): Finzel, B.C., Dai, R.
Revision History (Full details and data files)
- Version 1.0: 2016-01-20
Type: Initial release - Version 1.1: 2016-02-03
Changes: Database references - Version 2.0: 2020-01-22
Changes: Advisory, Atomic model, Data collection, Derived calculations - Version 2.1: 2023-09-27
Changes: Data collection, Database references, Refinement description
