Download MendeleyCrystal structures of fragment-bound malate synthase from Mycobacterium tuberculosis provide insights into mechanism and potential inhibitor designs
Huang, H.-L., Krieger, I.V., Gawandi, V.B., Parai, M., Sacchettini, J.C.To be published.
5CC7
Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 1H-indole-6-carboxylic acid
- PDB DOI: https://doi.org/10.2210/pdb5CC7/pdb
- Classification: TRANSFERASE
- Organism(s): Mycobacterium tuberculosis H37Rv
- Expression System: Escherichia coli BL21
- Mutation(s): Yes
- Deposited: 2015-07-01 Released: 2016-08-10
- Funding Organization(s): Bill & Melinda Gates Foundation
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.12 Å
- R-Value Free: 0.252
- R-Value Work: 0.189
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 |
| Malate synthase G | 741 | Mycobacterium tuberculosis H37Rv | Mutation(s): 1 Gene Names: glcB, Rv1837c, MTCY1A11.06 EC: 2.3.3.9 |  | |
UniProt | |||||
Find proteins for P9WK17 (Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)) Explore P9WK17 Go to UniProtKB: P9WK17 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P9WK17 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
| Ligands 2 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| 1F1 Query on 1F1 | C [auth A] | 1H-indole-6-carboxylic acid C9 H7 N O2 GHTDODSYDCPOCW-UHFFFAOYSA-N |  | ||
| MG Query on MG | B [auth A] | MAGNESIUM ION Mg JLVVSXFLKOJNIY-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.12 Å
- R-Value Free: 0.252
- R-Value Work: 0.189
- Space Group: P 43 21 2
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 79.661 | α = 90 |
| b = 79.661 | β = 90 |
| c = 225.834 | γ = 90 |
| Software Name | Purpose |
|---|---|
| Blu-Ice | data collection |
| HKL-2000 | data reduction |
| SCALEPACK | data scaling |
| MOLREP | phasing |
| REFMAC | refinement |
Entry History & Funding Information
Deposition Data
- Released Date: 2016-08-10 Deposition Author(s): Huang, H.-L., Sacchettini, J.C.
| Funding Organization | Location | Grant Number |
|---|---|---|
| Bill & Melinda Gates Foundation | United States | OPP1024055 |
Revision History (Full details and data files)
- Version 1.0: 2016-08-10
Type: Initial release - Version 1.1: 2017-09-27
Changes: Author supporting evidence, Derived calculations - Version 1.2: 2023-09-27
Changes: Data collection, Database references, Refinement description
