MolNFT v1 · #112870 · protein
Discovery of nvp-CGM097 - a highly potent and selective MDM2 inhibitor undergoing phase 1 clinical trials in P53WT tumors: HDM2 (MDM2) complexed with nvp-CGM097
4ZYF · E3 ubiquitin-protein ligase MDM2: “Discovery of nvp-CGM097 - a highly potent and selective MDM2 inhibitor undergoing phase 1 clinical trials in…”. X-ray diffraction, 2 ligands (4T4, CL), 1 pocket (best druggability 0.48). MolNFT v1…
- PDB
- 4ZYF
- Type
- protein
- Length
- 93 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
- 4T4, CL
- Pockets
- 1 · best druggability 0.48
Structure
x-ray diffraction · 1 distinct chain · 46% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | E3 ubiquitin-protein ligase MDM2 (EC 6.3.2.-) | protein | 93 | 46% helix, 17% strand | Q00987 |
Ligands and binding sites
- 4T4 · (S)-1-(4-chlorophenyl)-7-isopropoxy-6-methoxy-2-(4-(methyl(((1r,4S)-4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl)methyl)amino)phenyl)-1,2-dihydroisoquinolin-3(4H)-one · ligand · 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 | 180 | 0.48 | 0.75 | 24 | 4T4 |
Compared structures
- 4ZYF · Discovery of NVP-CGM097 - a highly potent and selective MDM2 inhibitor undergoing phase 1… · 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 4ZYF · PDBe 4ZYF · UniProt Q00987
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