MolNFT v1 · #108888 · protein
Crystal structure of rorc in complex with a partial inverse agonist compound
4WLB · Nuclear receptor ror-gamma: “Crystal structure of rorc in complex with a partial inverse agonist compound”. X-ray diffraction, 1 ligand (3QQ), 9 pockets (best druggability 0.90). MolNFT v1 #108888 on GenesisL1: 3D structure, binding…
- PDB
- 4WLB
- Type
- protein
- Length
- 512 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nuclear receptor ror-gamma; Src-1 peptide
- UniProt
- P51449
- Ligands
- 3QQ
- Pockets
- 9 · best druggability 0.90
Structure
x-ray diffraction · 2 distinct chains · 71% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Nuclear receptor ror-gamma | protein | 248 | 71% helix, 4% strand | P51449 |
| D, E | Src-1 peptide | protein | 8 | 75% helix, 0% strand | — |
Ligands and binding sites
- 3QQ · N-(4-fluorobenzyl)-N-(2-methylpropyl)-6-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyridine-3-sulfonamide · ligand · 2 copies · chains A, B
- TLA · L(+)-tartaric acid · additive · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1150 | 0.90 | 0.91 | 108 | 3QQ |
| 2 | 208 | 0.50 | 0.76 | 21 | empty |
| 3 | 194 | 0.48 | 0.75 | 21 | empty |
| 4 | 95 | 0.46 | 0.79 | 14 | empty |
| 5 | 109 | 0.41 | 0.76 | 15 | empty |
Interfaces
5 interfaces between chains.
- A–B · 1124 Ų buried · 19 hydrogen bonds · protein-protein
- B–E · 482 Ų buried · 4 hydrogen bonds · protein-protein
- A–D · 478 Ų buried · 4 hydrogen bonds · protein-protein
- B–D · 164 Ų buried · 1 hydrogen bond · protein-protein
- A–E · 158 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4WLB · Crystal structure of RORc in complex with a partial inverse agonist compound · 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 4WLB · PDBe 4WLB · UniProt P51449
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.