MolNFT v1 · #122756 · protein

Rorgamma in complex with agonist BIO592 and coactivator EBI96

5IZ0 · Nuclear receptor ror-gamma: “Rorgamma in complex with agonist BIO592 and coactivator EBI96”. X-ray diffraction, 2 ligands (6F1, CL), 17 pockets (best druggability 0.90). MolNFT v1 #122756 on GenesisL1: 3D structure, binding sites…

PDB: 5IZ0
Type: protein
Length: 1,017 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Nuclear receptor ror-gamma; Glu-phe-pro-tyr-leu-leu-ser-leu-leu-gly-glu-val-ser-pro- gln
UniProt: P51449
Ligands: 6F1, CL
Pockets: 17 · best druggability 0.90

Structure

x-ray diffraction · 6 distinct chains · 71% helix, 4% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Nuclear receptor ror-gamma	protein	244	71% helix, 4% strand	P51449
C, E, F	Glu-phe-pro-tyr-leu-leu-ser-leu-leu-gly-glu-val-ser-pro- gln	protein	10	70% helix, 0% strand	—
B	Nuclear receptor ror-gamma	protein	245	70% helix, 4% strand	P51449
D	Nuclear receptor ror-gamma	protein	243	72% helix, 4% strand	P51449
G	Nuclear receptor ror-gamma	protein	246	70% helix, 4% strand	P51449
H	Glu-phe-pro-tyr-leu-leu-ser-leu-leu-gly-glu-val-ser-pro- gln	protein	9	78% helix, 0% strand	—

Ligands and binding sites

6F1 · N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3,4-dimethyl-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide · ligand · 4 copies · chains A, B, D, G
CL · Chloride ion · ion · 23 copies · chains A, B, D, G

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

Pockets

17 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	1150	0.90	0.92	102	6F1
2	1174	0.90	0.92	105	6F1
3	219	0.57	0.79	22	empty
4	189	0.55	0.80	32	empty
5	218	0.52	0.77	22	empty

Interfaces

11 interfaces between chains.

D–G · 1147 Å² buried · 24 hydrogen bonds · protein-protein
A–B · 1065 Å² buried · 18 hydrogen bonds · protein-protein
A–G · 689 Å² buried · 7 hydrogen bonds · protein-protein
B–E · 582 Å² buried · 5 hydrogen bonds · protein-protein
G–H · 550 Å² buried · 5 hydrogen bonds · protein-protein

Compared structures

5IZ0 · RORgamma in complex with agonist BIO592 and Coactivator EBI96 · 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 5IZ0 · PDBe 5IZ0 · UniProt P51449

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