Research workbench
Crystal structure of HGSTP1-1 with glutathione adduct of phenethyl isothiocyanate
Analyse Crystal structure of HGSTP1-1 with glutathione adduct of phenethyl… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5JCW
- Type
- protein
- Length
- 418 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glutathione S-transferase P
- EC
- 2.5.1.18
- UniProt
- P09211
- Ligands
- GVX, GSH, CA
- Pockets
- 4 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 60% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Glutathione S-transferase P (EC 2.5.1.18) | protein | 209 | 60% helix, 9% strand | P09211 |
Ligands and binding sites
- GVX · L-gamma-glutamyl-S-[(2-phenylethyl)carbamothioyl]-L-cysteinylglycine · ligand · 2 copies · chains A, B
- GSH · Glutathione · ligand · chains A, B
- CA · Calcium ion · metal · 8 copies · chains A, B
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · 2 copies · chains A, B
- ACT · Acetate ion · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 541 | 0.70 | 0.80 | 69 | GVX, MPD |
| 2 | 91 | 0.40 | 0.77 | 17 | empty |
| 3 | 94 | 0.37 | 0.75 | 16 | empty |
| 4 | 88 | 0.32 | 0.73 | 16 | GSH |
Interfaces
1 interface between chains.
- A–B · 1300 Ų buried · 19 hydrogen bonds · protein-protein
Compared structures
- 5JCW · Crystal Structure of hGSTP1-1 with Glutathione Adduct of Phenethyl Isothiocyanate · 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 P09211
- Elsewhere: RCSB PDB 5JCW · PDBe 5JCW · UniProt P09211
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