MolNFT v1 · #162390 · protein
Ligand complex of rorg lbd
6R7J · Nuclear receptor ror-gamma: “Ligand complex of rorg lbd”. X-ray diffraction, 2 ligands (JUN, NA), 4 pockets (best druggability 0.81). MolNFT v1 #162390 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6R7J
- Type
- protein
- Length
- 264 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nuclear receptor ror-gamma; SRC2 peptide
- UniProt
- P51449
- Ligands
- JUN, NA
- Pockets
- 4 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 73% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nuclear receptor ror-gamma | protein | 252 | 74% helix, 4% strand | P51449 |
| C | SRC2 peptide | protein | 12 | 50% helix, 0% strand | — |
Ligands and binding sites
- JUN · (2~{R})-2-acetamido-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]ethanamide · ligand · chains A
- NA · Sodium ion · metal · chains A
- DMS · Dimethyl sulfoxide · additive · 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 | 337 | 0.81 | 0.91 | 37 | JUN, DMS |
| 2 | 93 | 0.41 | 0.77 | 17 | empty |
| 3 | 115 | 0.40 | 0.75 | 16 | empty |
| 4 | 66 | 0.38 | 0.79 | 15 | NA |
Interfaces
1 interface between chains.
- A–C · 573 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 6R7J · Ligand complex of RORg LBD · 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 6R7J · PDBe 6R7J · UniProt P51449
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