MolNFT v1 · #161235 · protein
Crystal structure of pqsr (mvfr) ligand-binding domain in complex with compound 20
6Q7W · Transcriptional regulator mvfr: “Crystal structure of pqsr (mvfr) ligand-binding domain in complex with compound 20”. X-ray diffraction, 1 ligand (HLQ), 1 pocket (best druggability 0.65). MolNFT v1 #161235 on GenesisL1: 3D…
- PDB
- 6Q7W
- 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
- HLQ
- Pockets
- 1 · best druggability 0.65
Structure
x-ray diffraction · 1 distinct chain · 35% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Transcriptional regulator mvfr | protein | 205 | 35% helix, 26% strand | Q9I4X0 |
Ligands and binding sites
- HLQ · ~{N}4-[3-(4-fluorophenyl)propyl]-6-(trifluoromethyl) pyridine-2,4-diamine · ligand · chains A
- GOL · Glycerol · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 220 | 0.65 | 0.83 | 30 | HLQ |
Compared structures
- 6Q7W · Crystal structure of PqsR (MvfR) ligand-binding domain in complex with compound 20 · 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 0.84
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 6Q7W · PDBe 6Q7W · UniProt Q9I4X0
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