MolNFT v1 · #183001 · protein
Crystal structure of pqsr (mvfr) ligand-binding domain in complex with a pyridin agonist
7NBW · Transcriptional regulator mvfr: “Crystal structure of pqsr (mvfr) ligand-binding domain in complex with a pyridin agonist”. X-ray diffraction, 1 ligand (U7Q), 3 pockets (best druggability 0.67). MolNFT v1 #183001 on GenesisL1: 3D…
- PDB
- 7NBW
- Type
- protein
- Length
- 205 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Transcriptional regulator mvfr
- UniProt
- Q9I4X0
- Ligands
- U7Q
- Pockets
- 3 · best druggability 0.67
Structure
x-ray diffraction · 1 distinct chain · 29% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Transcriptional regulator mvfr | protein | 205 | 29% helix, 28% strand | Q9I4X0 |
Ligands and binding sites
- U7Q · ~{N}-[3-(4-fluorophenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 210 | 0.67 | 0.85 | 34 | U7Q |
| 2 | 56 | 0.34 | 0.78 | 14 | empty |
| 3 | 67 | 0.34 | 0.76 | 14 | empty |
Compared structures
- 7NBW · Crystal structure of PqsR (MvfR) ligand-binding domain in complex with a pyridin agonist · the same entry in another collection · chain A against A, TM-score 1.00
- Q9I4X0 · AlphaFold monomer V2.0 prediction for multiple virulence factor regulator mvfr (Q9I4X0) · a predicted model of the same protein · chain A against A, TM-score 0.89
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 Q9I4X0
- Elsewhere: RCSB PDB 7NBW · PDBe 7NBW · UniProt Q9I4X0
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