MolNFT v1 · #161234 · protein
Crystal structure of pqsr (mvfr) ligand-binding domain in complex with compound 11
6Q7V · Transcriptional regulator mvfr: “Crystal structure of pqsr (mvfr) ligand-binding domain in complex with compound 11”. X-ray diffraction, 1 ligand (HLK), 2 pockets (best druggability 0.84). MolNFT v1 #161234 on GenesisL1: 3D…
- PDB
- 6Q7V
- Type
- protein
- Length
- 408 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Transcriptional regulator mvfr
- UniProt
- Q9I4X0
- Ligands
- HLK
- Pockets
- 2 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Transcriptional regulator mvfr | protein | 206 | 36% helix, 25% strand | Q9I4X0 |
| B | Transcriptional regulator mvfr | protein | 202 | 32% helix, 28% strand | Q9I4X0 |
Ligands and binding sites
- HLK · ~{N}4-[(4-fluorophenyl)methyl]-6-(trifluoromethyl) pyridine-2,4-diamine · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1177 | 0.84 | 0.85 | 109 | HLK |
| 2 | 315 | 0.57 | 0.76 | 42 | empty |
Interfaces
1 interface between chains.
- A–B · 1005 Ų buried · 19 hydrogen bonds · protein-protein
Compared structures
- 6Q7V · Crystal structure of PqsR (MvfR) ligand-binding domain in complex with compound 11 · 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 B against A, TM-score 0.85
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 6Q7V · PDBe 6Q7V · UniProt Q9I4X0
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