Fig. 6
From: A synthetic microbial biosensor for high-throughput screening of lactam biocatalysts
Crystal structure and homology model of CF3HBD. a Overall structure of CF3HBD. b An electron density map for the active site region. Electron densities were contoured using COOT. Unknown molecule observed in the substrate-binding pocket. The 2mFo-DFc electron density map is shown as a gray mesh contoured at 1.0σ. c Proposed model for 6-ACA-binding by CF3HBD. The ligand 6-ACA with an affinity of −4.3 kcal/mol was docked in CF3HBD using AutoDock Vina. d Homology model of CF3HBD with ε-caprolactam (CL). The ligand CL with an affinity of −3.7 kcal/mol was docked in CF3HBD using AutoDock Vina. 6-ACA and ε-caprolactam molecules are shown as ball and stick models
