Research workbench
Identification of bicyclic hexafluoroisopropyl alcohol sulfonamides as RORGT/RORC inverse agonists
Analyse Identification of bicyclic hexafluoroisopropyl alcohol sulfonamides as… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6BN6
- Type
- protein
- Length
- 451 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nuclear receptor ror-gamma
- UniProt
- P51449
- Ligands
- XGH, SO4
- Pockets
- 9 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 71% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nuclear receptor ror-gamma | protein | 228 | 71% helix, 4% strand | P51449 |
| B | Nuclear receptor ror-gamma | protein | 223 | 71% helix, 4% strand | P51449 |
Ligands and binding sites
- XGH · 2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl) acetamide · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 3 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 | 434 | 0.83 | 0.90 | 36 | XGH |
| 2 | 431 | 0.82 | 0.89 | 39 | XGH |
| 3 | 945 | 0.71 | 0.75 | 53 | SO4 |
| 4 | 138 | 0.48 | 0.78 | 19 | empty |
| 5 | 130 | 0.46 | 0.78 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 258 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 6BN6 · Identification of bicyclic hexafluoroisopropyl alcohol sulfonamides as RORGT/RORC inverse… · 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 6BN6 · PDBe 6BN6 · UniProt P51449
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