MolNFT v1 · #143255 · protein
Crystal structure of mycobacterium tuberculosis malate synthase in complex with dioxine-phenyldiketoacid
6AU9 · Malate synthase G: “Crystal structure of mycobacterium tuberculosis malate synthase in complex with dioxine-phenyldiketoacid”. X-ray diffraction, 2 ligands (BXS, MG), 8 pockets (best druggability 0.69). MolNFT v1 #143255 on…
- PDB
- 6AU9
- Type
- protein
- Length
- 712 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Malate synthase G
- EC
- 2.3.3.9
- UniProt
- A5U3K4
- Ligands
- BXS, MG
- Pockets
- 8 · best druggability 0.69
Structure
x-ray diffraction · 1 distinct chain · 46% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Malate synthase G (EC 2.3.3.9) | protein | 712 | 46% helix, 18% strand | A5U3K4 |
Ligands and binding sites
- BXS · (2Z)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-4-oxobut-2-enoic acid · ligand · chains A
- MG · Magnesium ion · metal · chains A
- PEG · Di(hydroxyethyl)ether · additive · 3 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 267 | 0.69 | 0.84 | 49 | MG, BXS |
| 2 | 374 | 0.63 | 0.78 | 38 | empty |
| 3 | 148 | 0.55 | 0.81 | 30 | empty |
| 4 | 54 | 0.43 | 0.83 | 17 | empty |
| 5 | 57 | 0.41 | 0.82 | 15 | PEG |
Compared structures
- 6AU9 · Crystal structure of Mycobacterium tuberculosis malate synthase in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- A5U3K4 · AlphaFold monomer V2.0 prediction for malate synthase G (A5U3K4) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 A5U3K4
- Elsewhere: RCSB PDB 6AU9 · PDBe 6AU9 · UniProt A5U3K4
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