MolNFT v1 · #8223 · protein
Human glutathione transferase A4-4 complex with iodobenzyl glutathione
1GUL: “Human glutathione transferase A4-4 complex with iodobenzyl glutathione”. X-ray diffraction, 1 ligand (GGL), 20 pockets (best druggability 0.70). MolNFT v1 #8223 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1GUL
- Type
- protein
- Length
- 1,752 residues
- Chains
- 16
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glutathione transferase A4-4; S-(2-iodobenzyl) glutathione
- EC
- 2.5.1.18
- UniProt
- O15217
- Ligands
- GGL
- Pockets
- 20 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 58% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F, G, H | Glutathione transferase A4-4 (EC 2.5.1.18) | protein | 217 | 59% helix, 8% strand | O15217 |
| I, J, K, L, M, N, O, P | S-(2-iodobenzyl) glutathione | protein | 2 | 0% helix, 0% strand | — |
Ligands and binding sites
- GGL · Gamma-L-glutamic acid · ligand · 8 copies · chains A, I, B, J, C, K, D, L, E, M, F, N, G, O, H, P
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 15 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 473 | 0.70 | 0.80 | 49 | GGL |
| 2 | 610 | 0.70 | 0.78 | 53 | GGL |
| 3 | 682 | 0.69 | 0.77 | 66 | empty |
| 4 | 545 | 0.69 | 0.78 | 52 | GGL |
| 5 | 556 | 0.68 | 0.78 | 51 | GGL |
Interfaces
25 interfaces between chains.
- E–F · 1400 Ų buried · 10 hydrogen bonds · protein-protein
- C–D · 1394 Ų buried · 10 hydrogen bonds · protein-protein
- A–B · 1386 Ų buried · 9 hydrogen bonds · protein-protein
- G–H · 1373 Ų buried · 8 hydrogen bonds · protein-protein
- F–G · 550 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 covalent, 8 modified (covalent ligand, nonstandard).
Compared structures
- 1GUL · Human glutathione transferase A4-4 complex with iodobenzyl glutathione · the same entry in another collection · chain H against H, TM-score 1.00
- O15217 · AlphaFold monomer V2.0 prediction for glutathione S-transferase A4 (O15217) · 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 O15217
- Elsewhere: RCSB PDB 1GUL · PDBe 1GUL · UniProt O15217
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