MolNFT v1 · #89952 · protein

Crystal structure of ppargamma with the ligand JO21

4E4K · Peroxisome proliferator-activated receptor gamma: “Crystal structure of ppargamma with the ligand JO21”. X-ray diffraction, 1 ligand (RRG), 8 pockets (best druggability 0.85). MolNFT v1 #89952 on GenesisL1: 3D structure, binding…

PDB: 4E4K
Type: protein
Length: 536 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Peroxisome proliferator-activated receptor gamma
UniProt: P37231
Ligands: RRG
Pockets: 8 · best druggability 0.85

Structure

x-ray diffraction · 1 distinct chain · 62% helix, 5% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Peroxisome proliferator-activated receptor gamma	protein	268	62% helix, 5% strand	P37231

Ligands and binding sites

RRG · (2S)-3-phenyl-2-{[2'-(propan-2-yl)biphenyl-4-yl]oxy}propanoic acid · ligand · 2 copies · chains A

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

Pockets

8 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	616	0.85	0.89	65	RRG
2	497	0.83	0.89	62	empty
3	282	0.65	0.81	23	empty
4	279	0.64	0.81	30	empty
5	410	0.61	0.76	57	empty

Interfaces

1 interface between chains.

A–B · 960 Å² buried · 10 hydrogen bonds · protein-protein

Compared structures

4E4K · Crystal Structure of PPARgamma with the ligand JO21 · 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 P37231
Elsewhere: RCSB PDB 4E4K · PDBe 4E4K · UniProt P37231

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