MolNFT v1 · #80349 · protein

Exhaustive fluorine scanning towards potent P53-MDM2 antagonist

3TU1 · E3 ubiquitin-protein ligase MDM2: “Exhaustive fluorine scanning towards potent P53-MDM2 antagonist”. X-ray diffraction, 1 ligand (07G), 1 pocket (best druggability 0.46). MolNFT v1 #80349 on GenesisL1: 3D structure, binding sites…

PDB: 3TU1
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: 07G
Pockets: 1 · best druggability 0.46

Structure

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

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

Ligands and binding sites

07G · 3-[(1S)-2-(tert-butylamino)-1-{N-[(3,4-difluorophenyl)methyl]formamido}-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid · ligand · 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	137	0.46	0.76	18	07G

Compared structures

3TU1 · Exhaustive Fluorine Scanning towards Potent p53-MDM2 Antagonist · 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 3TU1 · PDBe 3TU1 · UniProt Q00987

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