Research workbench
Crystal structure of mycobacterium tuberculosis malate synthase in complex with 2-hydroxy-4-(4-methyl-1H-indol-5-yl)-4-oxobut-2-enoic acid
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
- 5ECV
- Type
- protein
- Length
- 713 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
- 5M2, MG
- Pockets
- 5 · best druggability 0.70
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 | 713 | 47% helix, 17% strand | P9WK17 |
Ligands and binding sites
- 5M2 · (~{Z})-4-(4-methyl-1~{H}-indol-5-yl)-2-oxidanyl-4-oxidanylidene-but-2-enoic acid · ligand · chains A
- MG · Magnesium ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 187 | 0.70 | 0.88 | 39 | MG, 5M2 |
| 2 | 366 | 0.66 | 0.80 | 36 | empty |
| 3 | 111 | 0.47 | 0.80 | 29 | empty |
| 4 | 61 | 0.40 | 0.81 | 20 | empty |
| 5 | 61 | 0.34 | 0.77 | 19 | empty |
Compared structures
- 5ECV · 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 5ECV · PDBe 5ECV · UniProt P9WK17
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