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RORCVAR2 (rorgt, 264-499) in complex with compound 2 at 2.3A: identification of N-aryl imidazoles as potent and selective rorgt inhibitors

Analyse RORCVAR2 (rorgt, 264-499) in complex with compound 2 at 2.3A: identification of… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 6Q6O
Type: protein
Length: 226 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Nuclear receptor ror-gamma
UniProt: P51449
Ligands: CHD, HKE
Pockets: 4 · best druggability 0.82

Structure

x-ray diffraction · 1 distinct chain · 72% helix, 4% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Nuclear receptor ror-gamma	protein	226	72% helix, 4% strand	P51449

Ligands and binding sites

CHD · Cholic acid · ligand · 2 copies · chains A
HKE · propan-2-yl (2~{S})-2-[[2,6-bis(chloranyl)phenyl]-(furan-2-ylcarbonyl)amino]propanoate · ligand · chains A

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

Pockets

4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	290	0.82	0.92	37	HKE
2	111	0.50	0.81	18	empty
3	105	0.44	0.78	17	empty
4	87	0.33	0.74	17	CHD

Compared structures

6Q6O · RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 2 AT 2.3A: Identification of N-aryl… · 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 6Q6O · PDBe 6Q6O · UniProt P51449

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