Figure 6: Analysis of the interaction of compound #3101 with the Lig4 C-ter and BRCT2 domains by TR-NOESY NMR spectroscopy.
From: Structure-Based Virtual Ligand Screening on the XRCC4/DNA Ligase IV Interface
(A) TR-NOESY spectrum (mixing time 200 ms) of #3101 (1 mM concentration) alone in NMR buffer. The crosspeaks (in circles) showing spatial proximity between H4-5 and H2-3 and between H2-3 and H1 are due to positive NOEs (red, sign opposite diagonal peaks). (B) TR-NOESY spectrum (mixing time 200 ms) of #3101 (1 mM) with 14 μM of BRCT2 domain and in NMR buffer. The crosspeaks (in circles) showing spatial proximity between H4-5 and H2-3 and between H2-3 and H1 are due to positive NOEs (red). (C) TR-NOESY spectrum (mixing time 200ms) of #3101 (1 mM) with 14 μM of Lig4 C-ter domain and in NMR buffer. The crosspeaks (in circles) showing spatial proximity between H4-5 and H2-3 and between H2-3 and H1 are due to negative NOEs (blue, same sign as diagonal peaks).
