MolNFT v2 · #207155 · protein
Scaffold Hopping via Ring Opening Enables Identification of Acyclic Compounds as New Complement Factor D Inhibitors
8DEA: “Scaffold Hopping via Ring Opening Enables Identification of Acyclic Compounds as New Complement Factor D…”. X-ray diffraction at 2.214, 1 ligand (R7X). MolNFT v2 #207155 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 8DEA
- Type
- protein
- Length
- 868 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.214
- Source
- Homo sapiens
- UniProt
- P00746
- Ligands
- R7X
Structure
x-ray diffraction · resolution 2.214 · 1 distinct chain.
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | — | protein | 217 | — | P00746 |
Ligands and binding sites
- R7X · 1-[(3-acetylphenyl)acetyl]-N-(6-bromopyridin-2-yl)-L-prolinamide · ligand · 4 copies · chains A, B, C, D
- GOL · Glycerol · additive · 2 copies · chains C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Compared structures
- P00746 · AlphaFold monomer V2.0 prediction for complement factor D (P00746) · a predicted model of the same protein · chain D against A, TM-score 0.98
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 P00746
- Elsewhere: RCSB PDB 8DEA · PDBe 8DEA · UniProt P00746
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