MolNFT v1 · #125367 · protein
Crystal structure of HGSTP1-1 complexed with ferrocene-glutathione conjugate
5L6X · Glutathione S-transferase P: “Crystal structure of HGSTP1-1 complexed with ferrocene-glutathione conjugate”. X-ray diffraction, 2 ligands (6SG, AZI), 4 pockets (best druggability 0.72). MolNFT v1 #125367 on GenesisL1: 3D structure…
- PDB
- 5L6X
- Type
- protein
- Length
- 418 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
- 6SG, AZI
- 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 | 210 | 62% helix, 8% strand | P09211 |
| B | Glutathione S-transferase P (EC 2.5.1.18) | protein | 208 | 61% helix, 9% strand | P09211 |
Ligands and binding sites
- 6SG · S-[N-(ferrocenylmethyl)carbamoylmethyl]-glutathione · ligand · 2 copies · chains A, B
- AZI · Azide ion · ion · 11 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 | 594 | 0.72 | 0.80 | 78 | AZI, 6SG |
| 2 | 84 | 0.39 | 0.76 | 15 | empty |
| 3 | 78 | 0.36 | 0.76 | 14 | empty |
| 4 | 73 | 0.31 | 0.74 | 15 | AZI |
Interfaces
1 interface between chains.
- A–B · 1289 Ų buried · 20 hydrogen bonds · protein-protein
Compared structures
- 5L6X · Crystal structure of HGSTP1-1 complexed with ferrocene-glutathione conjugate · the same entry in another collection · chain A against A, TM-score 1.00
- P09211 · AlphaFold monomer V2.0 prediction for glutathione S-transferase P (P09211) · a predicted model of the same protein · chain B 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 5L6X · PDBe 5L6X · UniProt P09211
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