Structure of the endothelial nitric oxide synthase heme domain in complex with 6-{[(3R,4R)-4-(2-{[(2R/2S)-1-(3-fluorophenyl)propan-2-yl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine

Cyclopropyl- and methyl-containing inhibitors of neuronal nitric oxide synthase.

Constitutive NOS, cNOS, EC-NOS, Endothelial NOS, eNOS, NOS type III, NOSIII

RAPAPATPHAPDHSPAPNSPTLTRPPEGPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKLQTRPSPGP
PPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFD
ARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQH
GWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWY
MSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATVSFMKHLDNEQKA
RGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRYQPDPW

12-14% PEG3350, 0.1M Cacodylate, 0.2M magnesium acetate, 5mM TCEP, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 278K

THE CHEMICAL (X2E) USED FOR THE CRYSTAL SOAKING WAS A MIXTURE OF TWO DIASTEREOMERS AS INDICATED BY THE NAME USED IN THE TITLE. HOWEVER, ONLY ONE DIASTEREOMER, 2R AROUND THE FLUOROPHENYL RING, WAS OBSERVED IN CRYSTAL STRUCTURE. THE RESIDUE CAD IN THIS ENTRY IS NOT THE CACODYLATE ITSELF, RATHER IT IS ONLY THE DIMETHYL ARSENIC MOIETY ONCE CACODYLATE REACTS WITH THE SURFACE CYS384

HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

oxidoreductase, enzyme-inhibitor complex, OXIDOREDUCTASE-INHIBITOR complex

RAPAPATPHAPDHSPAPNSPTLTRPPEGPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRCCLGSLVLPRKLQTRPSPGP
PPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFD
ARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQH
GWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWY
MSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATVSFMKHLDNEQKA
RGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRYQPDPW