MolNFT v1 · #170543 · protein
Crystal structure of human GSTA1-1 bound to the glutathione adduct of cinnamaldehyde
6YAW · Glutathione S-transferase A1: “Crystal structure of human GSTA1-1 bound to the glutathione adduct of cinnamaldehyde”. X-ray diffraction, 1 ligand (P9H), 6 pockets (best druggability 0.80). MolNFT v1 #170543 on GenesisL1: 3D…
- PDB
- 6YAW
- Type
- protein
- Length
- 438 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glutathione S-transferase A1
- EC
- 2.5.1.18, 1.11.1.-, 5.3.3.-
- UniProt
- P08263
- Ligands
- P9H
- Pockets
- 6 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 58% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glutathione S-transferase A1 (EC 2.5.1.18, 1.11.1.-, 5.3.3.-) | protein | 220 | 58% helix, 7% strand | P08263 |
| B | Glutathione S-transferase A1 (EC 2.5.1.18, 1.11.1.-, 5.3.3.-) | protein | 218 | 58% helix, 9% strand | P08263 |
Ligands and binding sites
- P9H · (2~{S})-2-azanyl-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-[(1~{R})-3-oxidanylidene-1-phenyl-propyl]sulfanyl-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid · ligand · 2 copies · chains A, B
- GOL · Glycerol · additive · 2 copies · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 563 | 0.80 | 0.86 | 62 | GOL, P9H |
| 2 | 513 | 0.79 | 0.86 | 52 | P9H, GOL |
| 3 | 129 | 0.43 | 0.76 | 21 | empty |
| 4 | 88 | 0.33 | 0.74 | 23 | empty |
| 5 | 54 | 0.28 | 0.75 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 1526 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 6YAW · Crystal structure of human GSTA1-1 bound to the glutathione adduct of cinnamaldehyde · 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 6YAW · PDBe 6YAW · UniProt P08263
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