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Crystal structure of human ror gamma lbd in complex with a (QUINOLINOXYMETHYL)BENZAMIDE inverse agonist

Analyse Crystal structure of human ror gamma lbd in complex with a… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 6SLZ
Type: protein
Length: 436 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Nuclear receptor ror-gamma
UniProt: P51449
Ligands: LK8
Pockets: 7 · best druggability 0.82

Structure

x-ray diffraction · 2 distinct chains · 69% helix, 5% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Nuclear receptor ror-gamma	protein	218	68% helix, 5% strand	P51449
B	Nuclear receptor ror-gamma	protein	218	70% helix, 5% strand	P51449

Ligands and binding sites

LK8 · (2~{S})-1-[2,4-bis(chloranyl)-3-[[2-methyl-4-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]carbonyl-~{N}-methyl-pyrrolidine-2-carboxamide · ligand · 2 copies · chains A, B

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

Pockets

7 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	376	0.82	0.91	37	LK8
2	426	0.82	0.89	36	LK8
3	393	0.68	0.81	53	empty
4	132	0.45	0.77	18	empty
5	89	0.42	0.79	17	empty

Interfaces

1 interface between chains.

A–B · 1216 Å² buried · 6 hydrogen bonds · protein-protein

Compared structures

6SLZ · Crystal structure of human ROR gamma LBD in complex with a (quinolinoxymethyl)benzamide… · the same entry in another collection · chain A against A, TM-score 1.00

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Every structure of UniProt P51449
Elsewhere: RCSB PDB 6SLZ · PDBe 6SLZ · UniProt P51449

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