Plant Cytochrome P450 Database

Plant Cytochrome P450 Database provides predicted structures, ligand docking results, sequences, and functional annotations for 181 experimentally characterized plant cytochrome P450 enzymes to support structural analysis, gene mining, and functional characterization of plant P450s.

Key Features:

• Template-based structure prediction (PCPCM): PCPCM combines Rosetta homologous modeling with molecular dynamics (MD)-based refinement to generate high-resolution structural models for 181 plant P450s.
• Ligand docking and virtual screening (PCPLD): PCPLD performs ligand docking and virtual screening of plant P450s and reduces experimental screening space by approximately 80%.
• Repository contents: Contains sequences, predicted structures, and functional annotations for 181 plant cytochrome P450 enzymes.
• Structure–function support: Provides structural models and docking results to enable interpretation of P450 enzyme active sites, substrate recognition, and catalytic features.

Scientific Applications:

• Gene mining: Prioritizes candidate P450 genes for experimental characterization using sequence and structural information.
• Enzyme engineering: Informs mutagenesis and redesign of plant P450s by providing structural models and predicted ligand interactions.
• Biosynthetic pathway exploration: Facilitates discovery and reconstruction of novel plant natural product biosynthetic pathways through predicted P450–substrate interactions.
• Functional characterization: Supports interpretation of structure–function relationships for plant cytochrome P450 enzymes.
• Experimental screening reduction: Narrows candidates for biochemical validation via PCPLD virtual screening, reducing screening space by approximately 80%.

Methodology:

PCPCM applies template-based structure prediction using Rosetta homologous modeling followed by molecular dynamics (MD)-based refinement to construct high-resolution models for 181 plant P450s; PCPLD performs ligand docking and virtual screening of predicted structures.