Research workbench
Optimization and biological evaluation of thiazole-bis-amide inverse agonists of rorgt
Analyse Optimization and biological evaluation of thiazole-bis-amide inverse agonists… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6VSW
- Type
- protein
- Length
- 453 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Rar-related orphan receptor C
- UniProt
- Q6I9R9
- Ligands
- RG7
- Pockets
- 9 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 68% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Rar-related orphan receptor C | protein | 228 | 68% helix, 4% strand | Q6I9R9 |
| B | Rar-related orphan receptor C | protein | 225 | 69% helix, 4% strand | Q6I9R9 |
Ligands and binding sites
- RG7 · 5-(2,3-dichloro-4-{[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl}phenyl)-4-(4-fluoropiperidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 508 | 0.85 | 0.91 | 43 | RG7 |
| 2 | 502 | 0.85 | 0.91 | 40 | RG7 |
| 3 | 1107 | 0.79 | 0.80 | 78 | empty |
| 4 | 132 | 0.48 | 0.78 | 19 | empty |
| 5 | 76 | 0.38 | 0.77 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 513 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 6VSW · Optimization and biological evaluation of thiazole-bis-amide inverse agonists of RORgt · 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 Q6I9R9
- Elsewhere: RCSB PDB 6VSW · PDBe 6VSW · UniProt Q6I9R9
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