MolNFT v1 · #106417 · protein
Crystal structure of BCTSPO/PK11195 complex
4RYI · Integral membrane protein: “Crystal structure of BCTSPO/PK11195 complex”. X-ray diffraction, 1 ligand (PKA), 4 pockets (best druggability 0.81). MolNFT v1 #106417 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4RYI
- Type
- protein
- Length
- 302 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Integral membrane protein
- UniProt
- Q81BL7
- Ligands
- PKA
- Pockets
- 4 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 79% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Integral membrane protein | protein | 151 | 79% helix, 0% strand | Q81BL7 |
Ligands and binding sites
- PKA · N-[(2R)-butan-2-yl]-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 394 | 0.81 | 0.89 | 57 | PKA |
| 2 | 653 | 0.79 | 0.83 | 73 | PKA |
| 3 | 50 | 0.28 | 0.74 | 13 | empty |
| 4 | 50 | 0.28 | 0.74 | 11 | empty |
Interfaces
1 interface between chains.
- A–B · 868 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
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 Q81BL7
- Elsewhere: RCSB PDB 4RYI · PDBe 4RYI · UniProt Q81BL7
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