MolNFT v1 · #115186 · protein
Crystal structure of mycobacterium tuberculosis malate synthase in complex with 1H-indole-3-carboxylic acid
5CC5 · Malate synthase G: “Crystal structure of mycobacterium tuberculosis malate synthase in complex with 1H-indole-3-carboxylic acid”. X-ray diffraction, 3 ligands (GLV, ICO, MG), 6 pockets (best druggability 0.72). MolNFT v1 #115186 on…
- PDB
- 5CC5
- Type
- protein
- Length
- 709 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
- GLV, ICO, MG
- Pockets
- 6 · best druggability 0.72
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 | 709 | 47% helix, 17% strand | P9WK17 |
Ligands and binding sites
- GLV · Glyoxylic acid · ligand · chains A
- ICO · 1H-indole-3-carboxylic acid · ligand · chains A
- MG · Magnesium ion · metal · 2 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 249 | 0.72 | 0.86 | 47 | MG, GLV, ICO |
| 2 | 497 | 0.67 | 0.78 | 37 | empty |
| 3 | 126 | 0.51 | 0.81 | 33 | empty |
| 4 | 108 | 0.47 | 0.80 | 25 | empty |
| 5 | 65 | 0.42 | 0.81 | 19 | empty |
Compared structures
- 5CC5 · 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 5CC5 · PDBe 5CC5 · UniProt P9WK17
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