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Crystal structure of human monoacylglycerol lipase in complex with compound 4F
Analyse Crystal structure of human monoacylglycerol lipase in complex with compound 4F in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7L50
- Type
- protein
- Length
- 1,146 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Monoglyceride lipase
- UniProt
- A0A0C4DFN3
- Ligands
- XOM
- Pockets
- 7 · best druggability 0.79
Structure
x-ray diffraction · 4 distinct chains · 41% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Monoglyceride lipase | protein | 285 | 42% helix, 17% strand | A0A0C4DFN3 |
| B | Monoglyceride lipase | protein | 290 | 41% helix, 18% strand | A0A0C4DFN3 |
| C | Monoglyceride lipase | protein | 286 | 41% helix, 17% strand | A0A0C4DFN3 |
| D | Monoglyceride lipase | protein | 285 | 41% helix, 18% strand | A0A0C4DFN3 |
Ligands and binding sites
- XOM · (2S,4R)-2-{3-[(3-chloro-4-methylphenyl) methoxy]azetidine-1-carbonyl}-7-oxa-5-azaspiro[3.4]octan-6-one · ligand · 4 copies · chains A, B, C, D
- ACT · Acetate ion · additive · 8 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 370 | 0.79 | 0.88 | 44 | ACT, XOM |
| 2 | 432 | 0.79 | 0.87 | 41 | ACT, XOM |
| 3 | 426 | 0.79 | 0.87 | 43 | ACT, XOM |
| 4 | 400 | 0.79 | 0.88 | 42 | ACT, XOM |
| 5 | 85 | 0.73 | 0.96 | 19 | empty |
Interfaces
3 interfaces between chains.
- C–D · 913 Ų buried · 13 hydrogen bonds · protein-protein
- A–B · 676 Ų buried · 12 hydrogen bonds · protein-protein
- A–D · 51 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 7L50 · Crystal structure of human monoacylglycerol lipase in complex with compound 4f · 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 A0A0C4DFN3
- Elsewhere: RCSB PDB 7L50 · PDBe 7L50 · UniProt A0A0C4DFN3
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