Research workbench
Crystal structure of human mono-glyceride lipase in complex with SAR629
Analyse Crystal structure of human mono-glyceride lipase in complex with SAR629 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3JWE
- Type
- protein
- Length
- 549 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mgll protein
- EC
- 3.1.1.23
- UniProt
- Q6IBG9
- Ligands
- F4P
- Pockets
- 4 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mgll protein (EC 3.1.1.23) | protein | 271 | 39% helix, 19% strand | Q6IBG9 |
| B | Mgll protein (EC 3.1.1.23) | protein | 278 | 43% helix, 18% strand | Q6IBG9 |
Ligands and binding sites
- F4P · 1-[bis(4-fluorophenyl)methyl]-4-(1H-1,2,4-triazol-1-ylcarbonyl)piperazine · ligand · 3 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 565 | 0.75 | 0.82 | 56 | F4P |
| 2 | 97 | 0.72 | 0.94 | 17 | empty |
| 3 | 316 | 0.72 | 0.85 | 37 | F4P |
| 4 | 70 | 0.36 | 0.77 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 907 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 3JWE · Crystal structure of human mono-glyceride lipase in complex with SAR629 · the same entry in another collection · chain A against A, TM-score 1.00
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 Q6IBG9
- Elsewhere: RCSB PDB 3JWE · PDBe 3JWE · UniProt Q6IBG9
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.