MolNFT v1 · #176978 · protein
Rorgamma lbd complexed with panaxatriol and SRC2.2
7E3M · Nuclear receptor ror-gamma: “Rorgamma lbd complexed with panaxatriol and SRC2.2”. X-ray diffraction, 1 ligand (HVL), 3 pockets (best druggability 0.84). MolNFT v1 #176978 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 7E3M
- Type
- protein
- Length
- 251 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nuclear receptor ror-gamma; Lys-ile-leu-his-arg-leu-leu-gln
- UniProt
- P51449
- Ligands
- HVL
- Pockets
- 3 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 72% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nuclear receptor ror-gamma | protein | 243 | 72% helix, 4% strand | P51449 |
| B | Lys-ile-leu-his-arg-leu-leu-gln | protein | 8 | 63% helix, 0% strand | — |
Ligands and binding sites
- HVL · (3R,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5, 6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 424 | 0.84 | 0.91 | 34 | HVL |
| 2 | 221 | 0.56 | 0.79 | 29 | empty |
| 3 | 87 | 0.39 | 0.77 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 496 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 7E3M · RORgamma LBD complexed with Panaxatriol and SRC2.2 · 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 7E3M · PDBe 7E3M · UniProt P51449
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