Research workbench
Structure of rorgt in complex with a novel isoquinoline inverse agonist.
Analyse Structure of rorgt in complex with a novel isoquinoline inverse agonist. in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6BR2
- Type
- protein
- Length
- 427 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nuclear receptor ror-gamma
- UniProt
- P51449
- Ligands
- E3S
- Pockets
- 6 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 65% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nuclear receptor ror-gamma | protein | 215 | 65% helix, 5% strand | P51449 |
| B | Nuclear receptor ror-gamma | protein | 212 | 66% helix, 5% strand | P51449 |
Ligands and binding sites
- E3S · (1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[(3-oxo-2,3-dihydro-1,2-oxazol-5-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide · ligand · 2 copies · chains A, B
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 405 | 0.78 | 0.86 | 37 | E3S |
| 2 | 353 | 0.76 | 0.86 | 36 | E3S |
| 3 | 268 | 0.48 | 0.72 | 28 | empty |
| 4 | 69 | 0.38 | 0.79 | 14 | empty |
| 5 | 53 | 0.34 | 0.78 | 12 | empty |
Interfaces
1 interface between chains.
- A–B · 215 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 6BR2 · Structure of RORgt in complex with a novel isoquinoline inverse agonist. · 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 6BR2 · PDBe 6BR2 · UniProt P51449
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