MolNFT v1 · #152864 · protein

Discovery of the second generation ror gamma inhibitors composed of an azole scaffold.

6IVX · Nuclear receptor ror-gamma: “Discovery of the second generation ror gamma inhibitors composed of an azole scaffold.”. X-ray diffraction, 1 ligand (AYO), 15 pockets (best druggability 0.83). MolNFT v1 #152864 on GenesisL1: 3D…

PDB: 6IVX
Type: protein
Length: 957 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Nuclear receptor ror-gamma; Nuclear receptor corepressor 2
UniProt: P51449, Q9Y618
Ligands: AYO
Pockets: 15 · best druggability 0.83

Structure

x-ray diffraction · 5 distinct chains · 72% helix, 4% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, C, G	Nuclear receptor ror-gamma	protein	227	71% helix, 4% strand	P51449
B, F	Nuclear receptor corepressor 2	protein	14	79% helix, 0% strand	Q9Y618
D	Nuclear receptor corepressor 2	protein	9	78% helix, 0% strand	Q9Y618
E	Nuclear receptor ror-gamma	protein	226	71% helix, 4% strand	P51449
H	Nuclear receptor corepressor 2	protein	13	85% helix, 0% strand	Q9Y618

Ligands and binding sites

AYO · (4S)-4-[4'-cyclopropyl-5-(2,2-dimethylpropyl)[3,5'-bi-1,2-oxazol]-3'-yl]-6-[(2,4-dichlorophenyl)amino]-6-oxohexanoic acid · ligand · 4 copies · chains A, C, E, G

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

Pockets

15 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	382	0.83	0.91	32	AYO
2	421	0.81	0.89	37	AYO
3	437	0.81	0.88	32	AYO
4	446	0.80	0.88	38	AYO
5	859	0.78	0.81	81	empty

Interfaces

8 interfaces between chains.

E–F · 741 Å² buried · 8 hydrogen bonds · protein-protein
G–H · 725 Å² buried · 3 hydrogen bonds · protein-protein
A–B · 714 Å² buried · 5 hydrogen bonds · protein-protein
C–E · 513 Å² buried · 2 hydrogen bonds · protein-protein
A–G · 507 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

6IVX · Discovery of the Second Generation ROR gamma Inhibitors Composed of an Azole Scaffold. · the same entry in another collection · chain H against H, TM-score 1.00
Q9Y618 · AlphaFold monomer V2.0 prediction for nuclear receptor corepressor 2 (Q9Y618) · a predicted model of the same protein · chain D against A, TM-score 0.86

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
Every structure of UniProt Q9Y618
Elsewhere: RCSB PDB 6IVX · PDBe 6IVX · UniProt P51449 · UniProt Q9Y618

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