Research workbench
Crystal structure of mycobacterium tuberculosis malate synthase in complex with 2-br-3-oh-phenyldiketoacid
Analyse Crystal structure of mycobacterium tuberculosis malate synthase in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6BU1
- 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
- E9S, MG
- Pockets
- 6 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Malate synthase G (EC 2.3.3.9) | protein | 712 | 47% helix, 17% strand | A5U3K4 |
Ligands and binding sites
- E9S · (2Z)-4-(2-bromo-3-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid · ligand · chains A
- MG · Magnesium ion · metal · 4 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 259 | 0.71 | 0.86 | 47 | MG, E9S |
| 2 | 498 | 0.67 | 0.78 | 37 | empty |
| 3 | 89 | 0.47 | 0.81 | 23 | empty |
| 4 | 62 | 0.40 | 0.80 | 19 | empty |
| 5 | 75 | 0.40 | 0.79 | 24 | empty |
Compared structures
- 6BU1 · 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 6BU1 · PDBe 6BU1 · UniProt A5U3K4
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