MolNFT v1 · #104004 · protein
Crystal structure of maleylacetoacetate isomerase from methylobacteriu extorquens AM1 with bound malonate and gsh (target efi-507068)
4PXO · Maleylacetoacetate isomerase (glutathione S-transferase): “Crystal structure of maleylacetoacetate isomerase from methylobacteriu extorquens AM1 with bound malonate and…”. X-ray diffraction, 1 ligand (GSH), 4 pockets (best…
- PDB
- 4PXO
- Type
- protein
- Length
- 430 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Maleylacetoacetate isomerase (glutathione S-transferase)
- EC
- 2.5.1.18, 5.2.1.2
- UniProt
- C5ATQ9
- Ligands
- GSH
- Pockets
- 4 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 57% helix, 7% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Maleylacetoacetate isomerase (glutathione S-transferase) (EC 2.5.1.18, 5.2.1.2) | protein | 216 | 56% helix, 8% strand | C5ATQ9 |
| B | Maleylacetoacetate isomerase (glutathione S-transferase) (EC 2.5.1.18, 5.2.1.2) | protein | 214 | 57% helix, 7% strand | C5ATQ9 |
Ligands and binding sites
- GSH · Glutathione · ligand · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 8 copies · chains A, B
- MLA · Malonic acid · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 291 | 0.80 | 0.91 | 51 | MLA, GSH, EDO |
| 2 | 322 | 0.75 | 0.86 | 56 | MLA, GSH, EDO |
| 3 | 57 | 0.39 | 0.81 | 19 | empty |
| 4 | 68 | 0.39 | 0.79 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 2133 Ų buried · 32 hydrogen bonds · protein-protein
Compared structures
- 4PXO · Crystal structure of Maleylacetoacetate isomerase from Methylobacteriu extorquens AM1… · the same entry in another collection · 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 C5ATQ9
- Elsewhere: RCSB PDB 4PXO · PDBe 4PXO · UniProt C5ATQ9
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