MolNFT v1 · #158767 · protein
Crystal structure of rorgt with 3-cyano-N-(3-{[(3S)-4- (cyclopentanecarbonyl)-3-methylpiperazin-1-YL]METHYL}-5-fluoro-2- METHYLPHENYL)BENZAMIDE (compound 1)
6O3Z · Rar-related orphan receptor C isoform a variant: “Crystal structure of rorgt with 3-cyano-N-(3-{[(3S)-4- (cyclopentanecarbonyl)-3-methylpiperazin-1-YL]METHYL}-5…”. X-ray diffraction, 1 ligand (LKY), 4 pockets (best druggability…
- PDB
- 6O3Z
- Type
- protein
- Length
- 255 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
- LKY
- Pockets
- 4 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 72% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Rar-related orphan receptor C isoform a variant | protein | 255 | 72% helix, 4% strand | Q53FZ4 |
Ligands and binding sites
- LKY · 3-cyano-N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl) benzamide · ligand · chains A
- EDO · 1,2-ethanediol · additive · 6 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 318 | 0.83 | 0.93 | 41 | LKY |
| 2 | 78 | 0.39 | 0.78 | 15 | EDO |
| 3 | 82 | 0.37 | 0.76 | 16 | empty |
| 4 | 56 | 0.28 | 0.74 | 12 | empty |
Compared structures
- 6O3Z · Crystal structure of RORgt with 3-cyano-N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiper… · 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 6O3Z · PDBe 6O3Z · UniProt Q53FZ4
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