MolNFT v1 · #69297 · protein
Crystal structure of the human GST pi C47S/Y108V double mutant in complex with the ethacrynic acid-glutathione conjugate
3KM6 · Glutathione S-transferase P: “Crystal structure of the human GST pi C47S/Y108V double mutant in complex with the ethacrynic…”. X-ray diffraction, 3 ligands (EAA, GSH, CA), 5 pockets (best druggability 0.73). MolNFT v1 #69297 on…
- PDB
- 3KM6
- Type
- protein
- Length
- 417 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
- EAA, GSH, CA
- Pockets
- 5 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 61% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glutathione S-transferase P (EC 2.5.1.18) | protein | 208 | 62% helix, 8% strand | P09211 |
| B | Glutathione S-transferase P (EC 2.5.1.18) | protein | 209 | 61% helix, 8% strand | P09211 |
Ligands and binding sites
- EAA · Ethacrynic acid · ligand · 2 copies · chains A, B
- GSH · Glutathione · ligand · 2 copies · chains A, B
- CA · Calcium ion · metal · 6 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 710 | 0.73 | 0.79 | 77 | EAA, GSH |
| 2 | 82 | 0.35 | 0.75 | 16 | empty |
| 3 | 55 | 0.34 | 0.78 | 17 | empty |
| 4 | 81 | 0.33 | 0.74 | 17 | empty |
| 5 | 62 | 0.32 | 0.75 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 1353 Ų buried · 21 hydrogen bonds · protein-protein
Compared structures
- 3KM6 · Crystal Structure of the Human GST Pi C47S/Y108V Double Mutant in Complex with the… · 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 3KM6 · PDBe 3KM6 · UniProt P09211
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