MolNFT v1 · #115433 · protein
Crystal structure of mycobacterium tuberculosis malate synthase in complex with 3-(3-oxo-3,4-dihydroquinoxalin-2-YL)ACRYLATE
5CJN · Malate synthase G: “Crystal structure of mycobacterium tuberculosis malate synthase in complex with…”. X-ray diffraction, 2 ligands (52F, MG), 8 pockets (best druggability 0.72). MolNFT v1 #115433 on GenesisL1: 3D structure, binding…
- PDB
- 5CJN
- 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
- P9WK17
- Ligands
- 52F, MG
- Pockets
- 8 · best druggability 0.72
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 | P9WK17 |
Ligands and binding sites
- 52F · 3-(3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid · ligand · chains A
- MG · Magnesium ion · metal · 8 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 | 487 | 0.72 | 0.82 | 54 | MG, 52F |
| 2 | 62 | 0.56 | 0.89 | 22 | empty |
| 3 | 167 | 0.56 | 0.81 | 28 | MG |
| 4 | 58 | 0.43 | 0.83 | 21 | MG |
| 5 | 81 | 0.40 | 0.78 | 21 | empty |
Modifications
Observed in the structure: 1 modified (oxidation).
Compared structures
- 5CJN · 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 1.00
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 5CJN · PDBe 5CJN · UniProt P9WK17
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