MolNFT v1 · #125908 · protein
Discovery of a novel class of highly potent inhibitors of the P53-MDM2 interaction by structure-based design starting from a conformational argument
5LN2 · E3 ubiquitin-protein ligase MDM2: “Discovery of a novel class of highly potent inhibitors of the P53-MDM2 interaction by structure-based design…”. X-ray diffraction, 3 ligands (6ZT, SO4, CL), 1 pocket (best druggability 0.46).…
- PDB
- 5LN2
- Type
- protein
- Length
- 95 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- E3 ubiquitin-protein ligase MDM2
- EC
- 6.3.2.-
- UniProt
- Q00987
- Ligands
- 6ZT, SO4, CL
- Pockets
- 1 · best druggability 0.46
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | E3 ubiquitin-protein ligase MDM2 (EC 6.3.2.-) | protein | 95 | 43% helix, 17% strand | Q00987 |
Ligands and binding sites
- 6ZT · (4~{S})-5-[5-chloranyl-2-[2-(dimethylamino) ethoxy]phenyl]-4-(4-chloranyl-2-methyl-phenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-6-one · ligand · chains A
- SO4 · Sulfate ion · ion · chains A
- CL · Chloride ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 125 | 0.46 | 0.77 | 18 | 6ZT |
Compared structures
- 5LN2 · Discovery of a novel class of highly potent inhibitors of the p53-MDM2 interaction by… · 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 Q00987
- Elsewhere: RCSB PDB 5LN2 · PDBe 5LN2 · UniProt Q00987
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