MolNFT v1 · #69313 · protein
Crystal structure of the human GST pi C47S/Y108V double mutant in complex with the ethacrynic acid-glutathione conjugate (grown in the absence of the reducing agent dtt)
3KMO · 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 (GSH, EAA, CA), 4 pockets (best druggability 0.72). MolNFT v1 #69313 on…
- PDB
- 3KMO
- 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
- GSH, EAA, CA
- Pockets
- 4 · best druggability 0.72
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
- GSH · Glutathione · ligand · 2 copies · chains A, B
- EAA · Ethacrynic acid · 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
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 | 720 | 0.72 | 0.78 | 76 | GSH, EAA |
| 2 | 81 | 0.36 | 0.76 | 15 | empty |
| 3 | 73 | 0.33 | 0.75 | 13 | empty |
| 4 | 72 | 0.33 | 0.75 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 1349 Ų buried · 18 hydrogen bonds · protein-protein
Compared structures
- 3KMO · Crystal Structure of the Human GST Pi C47S/Y108V Double Mutant in Complex with the… · the same entry in another collection · chain B against B, 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 3KMO · PDBe 3KMO · UniProt P09211
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.