MolNFT v1 · #134581 · protein
Crystal structure of mycobacterium tuberculosis malate synthase in complex with 2-oxo-4-((thiophene-2-CARBONYL)OXY)BUTANOIC acid
5T8G · Malate synthase G: “Crystal structure of mycobacterium tuberculosis malate synthase in complex with…”. X-ray diffraction, 2 ligands (4Z0, MG), 7 pockets (best druggability 0.68). MolNFT v1 #134581 on GenesisL1: 3D structure, binding…
- PDB
- 5T8G
- Type
- protein
- Length
- 714 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
- P9WK17
- Ligands
- 4Z0, MG
- Pockets
- 7 · best druggability 0.68
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Malate synthase G (EC 2.3.3.9) | protein | 714 | 47% helix, 18% strand | P9WK17 |
Ligands and binding sites
- 4Z0 · (3E)-2-oxo-4-[(thiophen-2-ylcarbonyl)oxy]but-3-enoic acid · ligand · chains A
- MG · Magnesium ion · metal · 3 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 225 | 0.68 | 0.85 | 49 | MG, 4Z0 |
| 2 | 475 | 0.67 | 0.79 | 44 | empty |
| 3 | 134 | 0.52 | 0.81 | 31 | empty |
| 4 | 109 | 0.43 | 0.78 | 24 | empty |
| 5 | 110 | 0.41 | 0.76 | 24 | empty |
Compared structures
- 5T8G · Crystal structure of Mycobacterium tuberculosis malate synthase in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- P9WK17 · AlphaFold monomer V2.0 prediction for malate synthase G (P9WK17) · 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 P9WK17
- Elsewhere: RCSB PDB 5T8G · PDBe 5T8G · UniProt P9WK17
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