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Crystal structure of human glutathione transferase P1-1 (HGSTP1-1) that was co-crystallised in the presence of indanyloxyacetic acid-94 (iaa-94)
Analyse Crystal structure of human glutathione transferase P1-1 (HGSTP1-1) that was… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6Y1E
- Type
- protein
- Length
- 835 residues
- Chains
- 4
- 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
- GSH, O7Z
- Pockets
- 8 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 61% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, D | Glutathione S-transferase P (EC 2.5.1.18) | protein | 209 | 60% helix, 9% strand | P09211 |
| B | Glutathione S-transferase P (EC 2.5.1.18) | protein | 208 | 62% helix, 8% strand | P09211 |
Ligands and binding sites
- GSH · Glutathione · ligand · 4 copies · chains A, B, C, D
- O7Z · 2-[[6,7-bis(chloranyl)-2-cyclopentyl-2-methyl-1-oxidanylidene-3~{H}-inden-5-yl]oxy]ethanoic acid · ligand · 3 copies · chains A, D, B
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 6 copies · chains A, B, C, D
- PGE · Triethylene glycol · additive · 2 copies · chains C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 883 | 0.76 | 0.79 | 98 | O7Z, GSH, MES |
| 2 | 674 | 0.73 | 0.79 | 79 | GSH |
| 3 | 136 | 0.46 | 0.77 | 27 | GSH |
| 4 | 138 | 0.39 | 0.73 | 20 | MES |
| 5 | 123 | 0.38 | 0.74 | 19 | empty |
Interfaces
4 interfaces between chains.
- A–B · 1321 Ų buried · 18 hydrogen bonds · protein-protein
- A–D · 672 Ų buried · 8 hydrogen bonds · protein-protein
- A–C · 289 Ų buried · 3 hydrogen bonds · protein-protein
- C–D · 157 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 6Y1E · Crystal structure of human glutathione transferase P1-1 (hGSTP1-1) that was… · 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 6Y1E · PDBe 6Y1E · UniProt P09211
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