MolNFT v1 · #139172 · protein
Human GST pi conjugated with novel inhibitor, gs-esf
5X79 · Glutathione S-transferase P: “Human GST pi conjugated with novel inhibitor, gs-esf”. X-ray diffraction, 1 ligand (GF5), 5 pockets (best druggability 0.70). MolNFT v1 #139172 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 5X79
- Type
- protein
- Length
- 420 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
- GF5
- Pockets
- 5 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 62% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Glutathione S-transferase P (EC 2.5.1.18) | protein | 210 | 62% helix, 9% strand | P09211 |
Ligands and binding sites
- GF5 · (2S)-2-azanyl-5-[[(2R)-3-(2-fluorosulfonylethylsulfanyl)-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid · ligand · 2 copies · chains A, B
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 2 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 | 558 | 0.70 | 0.79 | 71 | GF5 |
| 2 | 91 | 0.37 | 0.75 | 17 | empty |
| 3 | 56 | 0.37 | 0.79 | 18 | empty |
| 4 | 72 | 0.35 | 0.76 | 16 | empty |
| 5 | 71 | 0.31 | 0.74 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 1327 Ų buried · 19 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 5X79 · Human GST Pi conjugated with novel inhibitor, GS-ESF · 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 5X79 · PDBe 5X79 · UniProt P09211
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