MolNFT v1 · #123201 · protein
Crystal structure of HGSTA1-1 with glutathione adduct of phenethyl isothiocyanate and cystein adduct of phenethyl isothiocyanate
5JCU · Glutathione S-transferase A1: “Crystal structure of HGSTA1-1 with glutathione adduct of phenethyl isothiocyanate and cystein adduct of…”. X-ray diffraction, 1 ligand (GVX), 11 pockets (best druggability 0.86). MolNFT v1 #123201 on…
- PDB
- 5JCU
- Type
- protein
- Length
- 884 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glutathione S-transferase A1
- EC
- 2.5.1.18
- UniProt
- P08263
- Ligands
- GVX
- Pockets
- 11 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 59% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Glutathione S-transferase A1 (EC 2.5.1.18) | protein | 221 | 59% helix, 8% strand | P08263 |
Ligands and binding sites
- GVX · L-gamma-glutamyl-S-[(2-phenylethyl)carbamothioyl]-L-cysteinylglycine · ligand · 4 copies · chains A, B, C, D
- EDO · 1,2-ethanediol · additive · 6 copies · chains A, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1067 | 0.86 | 0.87 | 106 | EDO, GVX |
| 2 | 543 | 0.82 | 0.87 | 64 | GVX |
| 3 | 565 | 0.81 | 0.86 | 54 | GVX, EDO |
| 4 | 341 | 0.55 | 0.75 | 45 | empty |
| 5 | 129 | 0.41 | 0.75 | 25 | empty |
Interfaces
3 interfaces between chains.
- C–D · 1558 Ų buried · 13 hydrogen bonds · protein-protein
- A–B · 1516 Ų buried · 14 hydrogen bonds · protein-protein
- B–D · 245 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 4 modified (nonstandard).
Compared structures
- 5JCU · Crystal Structure of hGSTA1-1 with Glutathione Adduct of Phenethyl Isothiocyanate and… · 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 P08263
- Elsewhere: RCSB PDB 5JCU · PDBe 5JCU · UniProt P08263
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