MolNFT v1 · #113694 · protein
Crystallographic structure of the glutathione S-transferase from litopenaeus vannamei complexed with glutathione
5AN1: “Crystallographic structure of the glutathione S-transferase from litopenaeus vannamei complexed with…”. X-ray diffraction, 1 ligand (GSH), 19 pockets (best druggability 0.85). MolNFT v1 #113694 on GenesisL1: 3D structure, binding…
- PDB
- 5AN1
- Type
- protein
- Length
- 1,749 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glutathione S-transferase
- EC
- 2.5.1.18
- UniProt
- Q49SB0
- Ligands
- GSH
- Pockets
- 19 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 52% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, E, F, H | Glutathione S-transferase (EC 2.5.1.18) | protein | 219 | 52% helix, 8% strand | Q49SB0 |
| C, D, G | Glutathione S-transferase (EC 2.5.1.18) | protein | 218 | 53% helix, 9% strand | Q49SB0 |
Ligands and binding sites
- GSH · Glutathione · ligand · 8 copies · chains A, H, B, G, C, D, E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
19 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1060 | 0.85 | 0.86 | 90 | empty |
| 2 | 939 | 0.79 | 0.81 | 83 | empty |
| 3 | 577 | 0.76 | 0.83 | 53 | empty |
| 4 | 771 | 0.72 | 0.77 | 74 | GSH |
| 5 | 677 | 0.69 | 0.77 | 63 | GSH |
Interfaces
16 interfaces between chains.
- A–H · 1203 Ų buried · 12 hydrogen bonds · protein-protein
- D–E · 1182 Ų buried · 15 hydrogen bonds · protein-protein
- B–G · 1173 Ų buried · 13 hydrogen bonds · protein-protein
- A–B · 526 Ų buried · 3 hydrogen bonds · protein-protein
- C–D · 499 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 5AN1 · Crystallographic structure of the Glutathione S-Transferase from Litopenaeus vannamei… · 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 Q49SB0
- Elsewhere: RCSB PDB 5AN1 · PDBe 5AN1 · UniProt Q49SB0
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