MolNFT v1 · #19379 · protein
Human glyoxalase I complexed with S-(N-hydroxy-N-P- iodophenylcarbamoyl) glutathione
1QIN · Protein (lactoylglutathione lyase): “Human glyoxalase I complexed with S-(N-hydroxy-N-P- iodophenylcarbamoyl) glutathione”. X-ray diffraction, 2 ligands (GIP, ZN), 4 pockets (best druggability 0.68). MolNFT v1 #19379 on GenesisL1…
- PDB
- 1QIN
- Type
- protein
- Length
- 352 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protein (lactoylglutathione lyase)
- EC
- 4.4.1.5
- UniProt
- Q04760
- Ligands
- GIP, ZN
- Pockets
- 4 · best druggability 0.68
Structure
x-ray diffraction · 1 distinct chain · 30% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Protein (lactoylglutathione lyase) (EC 4.4.1.5) | protein | 176 | 30% helix, 28% strand | Q04760 |
Ligands and binding sites
- GIP · S-(N-hydroxy-N-iodophenylcarbamoyl)glutathione · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 301 | 0.68 | 0.82 | 31 | GIP |
| 2 | 300 | 0.67 | 0.81 | 31 | GIP |
| 3 | 169 | 0.45 | 0.75 | 29 | empty |
| 4 | 135 | 0.40 | 0.74 | 27 | empty |
Interfaces
1 interface between chains.
- A–B · 3821 Ų buried · 45 hydrogen bonds · protein-protein
Compared structures
- 1QIN · Human glyoxalase I complexed with S-(N-hydroxy-N-P-iodophenylcarbamoyl) glutathione · the same entry in another collection · chain B against B, TM-score 1.00
- Q04760 · AlphaFold monomer V2.0 prediction for lactoylglutathione lyase (Q04760) · a predicted model of the same protein · chain A 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 Q04760
- Elsewhere: RCSB PDB 1QIN · PDBe 1QIN · UniProt Q04760
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