Research workbench
Crystal structure of mouse glyoxalase I complexed with a small molecule inhibitor
Analyse Crystal structure of mouse glyoxalase I complexed with a small molecule… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6L0U
- Type
- protein
- Length
- 356 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Lactoylglutathione lyase
- EC
- 4.4.1.5
- UniProt
- Q9CPU0
- Ligands
- E1L, ZN
- Pockets
- 4 · best druggability 0.63
Structure
x-ray diffraction · 2 distinct chains · 28% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Lactoylglutathione lyase (EC 4.4.1.5) | protein | 179 | 26% helix, 28% strand | Q9CPU0 |
| B | Lactoylglutathione lyase (EC 4.4.1.5) | protein | 177 | 29% helix, 28% strand | Q9CPU0 |
Ligands and binding sites
- E1L · N-[4-(trifluoromethyloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide · ligand · 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 | 273 | 0.63 | 0.80 | 29 | empty |
| 2 | 257 | 0.59 | 0.78 | 30 | empty |
| 3 | 150 | 0.43 | 0.75 | 25 | empty |
| 4 | 118 | 0.40 | 0.75 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 3721 Ų buried · 49 hydrogen bonds · protein-protein
Compared structures
- 6L0U · Crystal structure of mouse glyoxalase I complexed with a small molecule inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
- Q9CPU0 · AlphaFold monomer V2.0 prediction for lactoylglutathione lyase (Q9CPU0) · 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 Q9CPU0
- Elsewhere: RCSB PDB 6L0U · PDBe 6L0U · UniProt Q9CPU0
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