MolNFT v1 · #144921 · protein
Crystal structure of mycobacterium tuberculosis malate synthase in complex with 2-F-phenyldiketoacid
6C8P · Malate synthase G: “Crystal structure of mycobacterium tuberculosis malate synthase in complex with 2-F-phenyldiketoacid”. X-ray diffraction, 2 ligands (EQA, MG), 7 pockets (best druggability 0.75). MolNFT v1 #144921 on GenesisL1…
- PDB
- 6C8P
- Type
- protein
- Length
- 716 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
- EQA, MG
- Pockets
- 7 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 46% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Malate synthase G (EC 2.3.3.9) | protein | 716 | 46% helix, 17% strand | A5U3K4 |
Ligands and binding sites
- EQA · (2Z)-4-(2-fluorophenyl)-2-hydroxy-4-oxobut-2-enoic acid · ligand · chains A
- MG · Magnesium ion · metal · 3 copies · chains A
- PEG · Di(hydroxyethyl)ether · additive · 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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 83 | 0.75 | 0.97 | 28 | MG, EQA |
| 2 | 393 | 0.62 | 0.77 | 38 | empty |
| 3 | 173 | 0.54 | 0.79 | 27 | empty |
| 4 | 172 | 0.51 | 0.78 | 29 | empty |
| 5 | 62 | 0.39 | 0.80 | 19 | empty |
Compared structures
- 6C8P · 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 6C8P · PDBe 6C8P · UniProt A5U3K4
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