MolNFT v1 · #1517 · protein
Crystal structure of MGSTA4-4 in complex with gsh conjugate of 4-hydroxynonenal in one subunit and gsh in the other: evidence of signaling across dimer interface in MGSTA4-4
1B48 · Protein (glutathione S-transferase): “Crystal structure of MGSTA4-4 in complex with gsh conjugate of 4-hydroxynonenal in one subunit and gsh in the…”. X-ray diffraction, 2 ligands (HAG, GSH), 6 pockets (best druggability 0.74).…
- PDB
- 1B48
- Type
- protein
- Length
- 442 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protein (glutathione S-transferase)
- EC
- 2.5.1.18
- UniProt
- P24472
- Ligands
- HAG, GSH
- Pockets
- 6 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 59% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Protein (glutathione S-transferase) (EC 2.5.1.18) | protein | 221 | 59% helix, 5% strand | P24472 |
Ligands and binding sites
- HAG · 4-S-glutathionyl-5-pentyl-tetrahydro-furan-2-ol · ligand · chains A, B
- GSH · Glutathione · ligand · chains A, B
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 | 944 | 0.74 | 0.77 | 83 | HAG, GSH |
| 2 | 52 | 0.68 | 0.97 | 15 | empty |
| 3 | 64 | 0.57 | 0.89 | 22 | empty |
| 4 | 96 | 0.39 | 0.76 | 15 | empty |
| 5 | 74 | 0.33 | 0.75 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 1375 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 1B48 · Crystal structure of MGSTA4-4 in complex with gsh conjugate of 4-hydroxynonenal in one… · the same entry in another collection · chain A against A, TM-score 1.00
- P24472 · AlphaFold monomer V2.0 prediction for glutathione S-transferase A4 (P24472) · 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 P24472
- Elsewhere: RCSB PDB 1B48 · PDBe 1B48 · UniProt P24472
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