Description

Remix of "Human CYP1A2 with alpha-naphthoflavone (PDB ID:2HI4)" . Crystallographic water molecules as well as alpha-napthoflavone were removed from the original .pdb file (PDB ID: 2HI4 (http://www.rcsb.org/pdb/explore.do?structureId=2hi4) ) via PyMOL(TM) Edu while the heme co-factor was kept. Caffeine (ZINC database (http://zinc.docking.org/substance/1084)) was docked into this rigid structure via AutoDock Vina. The conformation chosen (Conformation 1) places the caffeine at the lowest energy state, which appears to coincide with site of metabolism that produces Theobromine. The methyl group is located ~5 Angstroms from the heme iron and almost on top of Compound I. . 2hi4zcafdocked1-ribbon-mod.zip (located under Download > Other Files) contains an .stl file where the amino acids in the interior have been sliced off using Meshmixer 3.0 and the heme iron attached to the porphyrin ring. This model was used in the second print to make the interior less crowded. . Notes: Version numbers for some software is unknown. Compound I is not present in the model.