MolNFT v1 · #112873 · protein

Discovery of nvp-CGM097 - a highly potent and selective MDM2 inhibitor undergoing phase 1 clinical trials in P53WT tumors: HDM2 (MDM2) complexed with CPD2

4ZYI · 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 (4TH, CL), 1 pocket (best druggability 0.48). MolNFT v1…

PDB: 4ZYI
Type: protein
Length: 90 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: 4TH, CL
Pockets: 1 · best druggability 0.48

Structure

x-ray diffraction · 1 distinct chain · 47% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	E3 ubiquitin-protein ligase MDM2 (EC 6.3.2.-)	protein	90	47% helix, 18% strand	Q00987

Ligands and binding sites

4TH · (S)-7-((R)-sec-butoxy)-1-(4-chlorophenyl)-6-methoxy-2-(4-(methyl(pyridin-4-ylmethyl)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.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	138	0.48	0.77	19	4TH

Compared structures

4ZYI · 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 4ZYI · PDBe 4ZYI · UniProt Q00987

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