MolNFT v1 · #179052 · protein
Crystal structure of rorgt with compound (4R)-6-[(2,5-dichloro-3- {[(2R,4R)-1-(cyclopentanecarbonyl)-2-methylpiperidin-4- YL]OXY}PHENYL)AMINO]-6-oxo-4-phenylhexanoic acid
7JTW · Rar-related orphan receptor C isoform a variant: “Crystal structure of rorgt with compound (4R)-6-[(2,5-dichloro-3…”. X-ray diffraction, 2 ligands (VK4, SO4), 4 pockets (best druggability 0.84). MolNFT v1 #179052 on GenesisL1: 3D…
- PDB
- 7JTW
- Type
- protein
- Length
- 259 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Rar-related orphan receptor C isoform a variant
- UniProt
- Q53FZ4
- Ligands
- VK4, SO4
- Pockets
- 4 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 71% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Rar-related orphan receptor C isoform a variant | protein | 259 | 71% helix, 4% strand | Q53FZ4 |
Ligands and binding sites
- VK4 · (4R)-6-[(2,5-dichloro-3-{[(2R,4R)-1-(cyclopentanecarbonyl)-2-methylpiperidin-4-yl]oxy}phenyl)amino]-6-oxo-4-phenylhexanoic acid · ligand · chains A
- SO4 · Sulfate ion · ion · chains A
- GOL · Glycerol · additive · 3 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 390 | 0.84 | 0.91 | 38 | VK4, GOL |
| 2 | 159 | 0.52 | 0.79 | 20 | empty |
| 3 | 75 | 0.40 | 0.79 | 13 | GOL, SO4 |
| 4 | 73 | 0.36 | 0.77 | 13 | empty |
Compared structures
- 7JTW · Crystal structure of RORgt with compound (4R)-6-[(2,5-dichloro-3-{[(2R,4R)-1-(cyclopentane… · 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 Q53FZ4
- Elsewhere: RCSB PDB 7JTW · PDBe 7JTW · UniProt Q53FZ4
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