MolNFT v1 · #126650 · protein
Synthesis and biological evaluation of new triazolo and imidazolopyridine rorgt inverse agonists
5M96 · Nuclear receptor ror-gamma: “Synthesis and biological evaluation of new triazolo and imidazolopyridine rorgt inverse agonists”. X-ray diffraction, 1 ligand (Q6Y), 10 pockets (best druggability 0.82). MolNFT v1 #126650 on GenesisL1…
- PDB
- 5M96
- Type
- protein
- Length
- 448 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nuclear receptor ror-gamma
- UniProt
- P51449
- Ligands
- Q6Y
- Pockets
- 10 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 74% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nuclear receptor ror-gamma | protein | 225 | 74% helix, 4% strand | P51449 |
| B | Nuclear receptor ror-gamma | protein | 223 | 74% helix, 4% strand | P51449 |
Ligands and binding sites
- Q6Y · ~{N}-[8-[[(3~{S})-4-cyclopentylcarbonyl-3-methyl-piperazin-1-yl]methyl]-7-methyl-imidazo[1,2-a]pyridin-6-yl]-2-methyl-pyrimidine-5-carboxamide · ligand · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 339 | 0.82 | 0.91 | 39 | Q6Y |
| 2 | 987 | 0.81 | 0.82 | 72 | Q6Y |
| 3 | 341 | 0.81 | 0.90 | 41 | Q6Y |
| 4 | 247 | 0.54 | 0.77 | 21 | empty |
| 5 | 131 | 0.50 | 0.80 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 885 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 5M96 · Synthesis and biological evaluation of new triazolo and imidazolopyridine RORgt 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 5M96 · PDBe 5M96 · UniProt P51449
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