Research workbench
Crystal structure of icytsnfr cytisine sensor precursor binding protein with varenicline bound
Analyse Crystal structure of icytsnfr cytisine sensor precursor binding protein with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7S7X
- Type
- protein
- Length
- 834 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Inicsnfr 4.0 fluorescent nicotine sensor precursor binding protein
- Ligands
- QMR
- Pockets
- 9 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Inicsnfr 4.0 fluorescent nicotine sensor precursor binding protein | protein | 278 | 47% helix, 18% strand | — |
Ligands and binding sites
- QMR · Varenicline · ligand · 3 copies · chains A, B, C
- NHE · 2-[N-cyclohexylamino]ethane sulfonic acid · additive · 3 copies · chains A, B, C
- PEG · Di(hydroxyethyl)ether · additive · chains B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 142 | 0.79 | 0.96 | 31 | QMR |
| 2 | 151 | 0.79 | 0.95 | 34 | QMR |
| 3 | 145 | 0.77 | 0.94 | 32 | QMR |
| 4 | 267 | 0.57 | 0.78 | 33 | PEG |
| 5 | 292 | 0.50 | 0.73 | 24 | empty |
Interfaces
2 interfaces between chains.
- B–C · 321 Ų buried · 1 hydrogen bond · protein-protein
- A–B · 26 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 7S7X · Crystal structure of iCytSnFR Cytisine Sensor precursor binding protein with varenicline… · 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
- Elsewhere: RCSB PDB 7S7X · PDBe 7S7X
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