MolNFT v1 · #176808 · protein
Discovery of novel small-molecule inhibitors of pd-1/PD-L1 axis that promotes pd-L1 internalization and degradation
7DY7 · Programmed cell death 1 ligand 1: “Discovery of novel small-molecule inhibitors of pd-1/PD-L1 axis that promotes pd-L1 internalization and…”. X-ray diffraction, 1 ligand (HOU), 2 pockets (best druggability 0.66). MolNFT v1 #176808…
- PDB
- 7DY7
- Type
- protein
- Length
- 252 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Programmed cell death 1 ligand 1
- UniProt
- Q9NZQ7
- Ligands
- HOU
- Pockets
- 2 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 18% helix, 43% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B, A | Programmed cell death 1 ligand 1 | protein | 126 | 18% helix, 43% strand | Q9NZQ7 |
Ligands and binding sites
- HOU · 2-[[3-[[5-(2-methyl-3-phenyl-phenyl)-1,3,4-oxadiazol-2-yl]amino]phenyl]methylamino]ethanol · ligand · chains B, A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 145 | 0.66 | 0.87 | 26 | HOU |
| 2 | 115 | 0.39 | 0.75 | 24 | empty |
Interfaces
1 interface between chains.
- B–A · 539 Ų buried · 15 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 7DY7 · Discovery of Novel Small-molecule Inhibitors of PD-1/PD-L1 Axis that Promotes PD-L1… · the same entry in another collection · chain B against B, 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 Q9NZQ7
- Elsewhere: RCSB PDB 7DY7 · PDBe 7DY7 · UniProt Q9NZQ7
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