MolNFT v1 · #89207 · protein

The central valine concept provides an entry in a new class of non peptide inhibitors of the P53-MDM2 interaction

4DIJ · E3 ubiquitin-protein ligase MDM2: “The central valine concept provides an entry in a new class of non peptide inhibitors of the P53-MDM2…”. X-ray diffraction, 1 ligand (BLF), 1 pocket (best druggability 0.75). MolNFT v1 #89207 on…

PDB: 4DIJ
Type: protein
Length: 186 residues
Chains: 2
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: BLF
Pockets: 1 · best druggability 0.75

Structure

x-ray diffraction · 1 distinct chain · 45% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	E3 ubiquitin-protein ligase MDM2 (EC 6.3.2.-)	protein	93	45% helix, 17% strand	Q00987

Ligands and binding sites

BLF · 6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-indole-2-carboxamide · ligand · 2 copies · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	924	0.75	0.78	51	BLF

Interfaces

1 interface between chains.

A–B · 404 Å² buried · 2 hydrogen bonds · protein-protein

Compared structures

4DIJ · The Central Valine Concept Provides an Entry in a New Class of Non Peptide Inhibitors of… · 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 4DIJ · PDBe 4DIJ · UniProt Q00987

GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.