MolNFT v1 · #126235 · protein

Discovery of phenoxyindazoles and phenylthioindazoles as rorg inverse agonists

5LWP · Nuclear receptor ror-gamma: “Discovery of phenoxyindazoles and phenylthioindazoles as rorg inverse agonists”. X-ray diffraction, 1 ligand (79U), 5 pockets (best druggability 0.82). MolNFT v1 #126235 on GenesisL1: 3D structure…

PDB: 5LWP
Type: protein
Length: 244 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Nuclear receptor ror-gamma
UniProt: P51449
Ligands: 79U
Pockets: 5 · best druggability 0.82

Structure

x-ray diffraction · 1 distinct chain · 68% helix, 4% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Nuclear receptor ror-gamma	protein	244	68% helix, 4% strand	P51449

Ligands and binding sites

79U · 4-[3-[2-chloranyl-6-(trifluoromethyl)phenoxy]-5-(dimethylcarbamoyl)indazol-1-yl]benzoic acid · ligand · chains A

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

Pockets

5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	362	0.82	0.90	36	empty
2	262	0.76	0.89	34	79U
3	149	0.54	0.80	19	empty
4	52	0.37	0.80	17	empty
5	66	0.37	0.78	14	empty

Compared structures

5LWP · Discovery of phenoxyindazoles and phenylthioindazoles as RORg inverse agonists · 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 P51449
Elsewhere: RCSB PDB 5LWP · PDBe 5LWP · UniProt P51449

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