MolNFT v1 · #164278 · protein
Crystal structure of human microsomal glutathione S-transferase 2 in complex with co-substrate glutathione
6SSU: “Crystal structure of human microsomal glutathione S-transferase 2 in complex with co-substrate glutathione”. X-ray diffraction, 2 ligands (GSH, NO3), 6 pockets (best druggability 0.85). MolNFT v1 #164278 on GenesisL1: 3D structure…
- PDB
- 6SSU
- Type
- protein
- Length
- 408 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Microsomal glutathione S-transferase 2
- EC
- 2.5.1.18
- UniProt
- Q99735
- Ligands
- GSH, NO3
- Pockets
- 6 · best druggability 0.85
Structure
x-ray diffraction · 3 distinct chains · 82% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Microsomal glutathione S-transferase 2 (EC 2.5.1.18) | protein | 139 | 82% helix, 0% strand | Q99735 |
| B | Microsomal glutathione S-transferase 2 (EC 2.5.1.18) | protein | 139 | 78% helix, 0% strand | Q99735 |
| C | Microsomal glutathione S-transferase 2 (EC 2.5.1.18) | protein | 130 | 87% helix, 0% strand | Q99735 |
Ligands and binding sites
- GSH · Glutathione · ligand · 2 copies · chains A, B, C
- NO3 · Nitrate ion · ion · chains A, B, C
- OLC · (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 279 | 0.85 | 0.95 | 23 | empty |
| 2 | 251 | 0.67 | 0.83 | 35 | GSH |
| 3 | 232 | 0.62 | 0.81 | 33 | GSH |
| 4 | 246 | 0.62 | 0.80 | 37 | empty |
| 5 | 197 | 0.60 | 0.81 | 24 | NO3 |
Interfaces
3 interfaces between chains.
- B–C · 961 Ų buried · 2 hydrogen bonds · protein-protein
- A–B · 949 Ų buried · 5 hydrogen bonds · protein-protein
- A–C · 882 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 6SSU · Crystal structure of Human Microsomal Glutathione S-Transferase 2 in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- Q99735 · AlphaFold monomer V2.0 prediction for microsomal glutathione S-transferase 2 (Q99735) · a predicted model of the same protein · chain C against A, TM-score 0.99
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 Q99735
- Elsewhere: RCSB PDB 6SSU · PDBe 6SSU · UniProt Q99735
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