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Figure 7.
Figure 7. The F[o] -F[c] difference map next to residues in
the catalytic center provides evidence for the protonation
states of Tyr48, Lys77, His110, Trp111 and the pyridazinone
moiety. Furthermore, a water molecule is indicated mediating a
hydrogen bond network to His110 Nd2, Lys77 CO and the backbone
NH groups of His46 and Val47. H bonds are shown as dotted green
lines and the electron density corresponding to the hydrogen
atoms is contoured in blue at 1.8 s. The inhibitor is shown in
blue. The representation presents the binding pocket in two
orientations: (a) the H bond interactions between the inhibitor
and Tyr48 OH, His 110Ne2 and Trp111 Ne1; (b) clearly shows the
threefold protonated Lys77 side-chain nitrogen atom involved in
an H-bond network to Tyr48 OH, Asp43 Od2 and Cys44 CO.
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