Research workbench
Mycobacterium tuberculosis malate synthase in complex with magnesium, malate, and coenzyme a
Analyse Mycobacterium tuberculosis malate synthase in complex with magnesium, malate… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2GQ3
- Type
- protein
- Length
- 1,434 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Malate synthase G
- EC
- 2.3.3.9
- UniProt
- P0A5J4
- Ligands
- MLT, COA, MG
- Pockets
- 11 · best druggability 0.67
Structure
x-ray diffraction · 2 distinct chains · 46% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Malate synthase G (EC 2.3.3.9) | protein | 720 | 46% helix, 19% strand | P0A5J4 |
| B | Malate synthase G (EC 2.3.3.9) | protein | 714 | 46% helix, 17% strand | P0A5J4 |
Ligands and binding sites
- MLT · D-malate · ligand · 2 copies · chains A, B
- COA · Coenzyme A · ligand · chains A
- MG · Magnesium ion · metal · 4 copies · chains A, B
- EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 512 | 0.67 | 0.78 | 41 | empty |
| 2 | 475 | 0.66 | 0.78 | 37 | empty |
| 3 | 307 | 0.66 | 0.81 | 50 | MG, MLT, COA, EPE |
| 4 | 292 | 0.64 | 0.81 | 51 | MG, MLT, EPE |
| 5 | 434 | 0.58 | 0.74 | 48 | empty |
Interfaces
1 interface between chains.
- A–B · 480 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 2GQ3 · mycobacterium tuberculosis malate synthase in complex with magnesium, malate, and… · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P0A5J4
- Elsewhere: RCSB PDB 2GQ3 · PDBe 2GQ3 · UniProt P0A5J4
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