MolNFT v1 · #121470 · protein
Human glutathione S-transferase MU2 complexed with bdea, monoclinic crystal form
5HWL · Glutathione S-transferase mu 2: “Human glutathione S-transferase MU2 complexed with bdea, monoclinic crystal form”. X-ray diffraction, 2 ligands (GSH, NNE), 2 pockets (best druggability 0.75). MolNFT v1 #121470 on GenesisL1: 3D…
- PDB
- 5HWL
- Type
- protein
- Length
- 433 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glutathione S-transferase mu 2
- EC
- 2.5.1.18
- UniProt
- P28161
- Ligands
- GSH, NNE
- Pockets
- 2 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 51% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glutathione S-transferase mu 2 (EC 2.5.1.18) | protein | 217 | 50% helix, 10% strand | P28161 |
| B | Glutathione S-transferase mu 2 (EC 2.5.1.18) | protein | 216 | 51% helix, 9% strand | P28161 |
Ligands and binding sites
- GSH · Glutathione · ligand · 2 copies · chains A, B
- NNE · N,N'-(butane-1,4-diyl)bis{2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide} · ligand · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1155 | 0.75 | 0.77 | 94 | GSH, NNE |
| 2 | 101 | 0.46 | 0.80 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 1387 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 5HWL · Human glutathione s-transferase Mu2 complexed with BDEA, monoclinic crystal form · the same entry in another collection · chain A against A, TM-score 1.00
- P28161 · AlphaFold monomer V2.0 prediction for glutathione S-transferase mu 2 (P28161) · a predicted model of the same protein · chain B 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 P28161
- Elsewhere: RCSB PDB 5HWL · PDBe 5HWL · UniProt P28161
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