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Figure 10
Interaction of phenylbenzenesulfonamide (2) with chains A, B and D of PDB entry 7luj. (a) Sectional view through the pocket at the interface of chains A and chain B (labelled) which tightly surrounds fragment 2 in orientations A (orange) and B (yellow). Tyr110 of both chains is visible behind the fragment, and the nonclashing alternate side-chain conformations of Arg74-A and Arg74-B were chosen to generate this figure. (b) Sectional view through the pocket at the interface of chains C and D (labelled): only one orientation of fragment 2 is observed in this pocket (orientation D in orange). Tyr110 of chain D is visible on the left of the fragment. (c) There is no fragment 2 binding near Tyr110 (grey stick) of chain C (labelled). This area is exposed to the solvent compared with Tyr110 of chains A, B and D. (d), (e) and (f) show each orientation of the fragment (A, B and D, respectively; fragment 2 is shown in orange) relative to their respective protein chain (labelled at the top left of each panel). The two alternate conformations of Arg74 are highlighted with red arrows in (d) and (e). In (g) all of the orientations are superposed together. Here it is apparent that orientations A and B of fragment 2 are very similar, while fragment 2 in orientation D is found slightly closer to the active-site residues. (h) compares the positions of the Tyr110 side chains of the different protein chains of PDB entry 7luj with Tyr110 of the apo structure, showing a 2 Å shift (shown as a red dotted line) between the middle of the tyrosine ring of chain A (cyan) and that of the apo structure.

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ISSN: 2059-7983
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