 | Acta Crystallographica Section D Acta Crystallographica Section D BIOLOGICAL CRYSTALLOGRAPHY |
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![[Figure 7]](kw5076fig7mag.jpg)
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Figure 7
The nature of the inhibitor determines the occupancy at the active site. (a) The occupancy of F-series molecules at the dCK active site is affected by the substituent at the thiazole ring. We progressively extended an alkyl chain (from a methyl group to a propyl group) at the 5-position of the thiazole ring. The number of inhibitor molecules observed in each dCK protomer is also shown. F1 and F2 both bind with two molecules per protomer of dCK (protomers A and B). In contrast, F3 has 1.5 molecules bound to dCK protomer A, which means that P1 is fully present but the P2 molecule is only observed at an estimated 0.5 occupancy. F3-P2 was absent in dCK protomer B. F4 showed only one molecule bound to each dCK protomer. (b) Electron-density OMIT maps [mFo − DFc as calculated in REFMAC contoured at 2σ (0.08 e Å−3) from protomer A] at the position of the inhibitors. The white dotted representation of F3 depicts its partial occupancy. F4 shows only one molecule bound into the active site. |
![[Figure 7]](kw5076fig7.jpg)
| BIOLOGICAL CRYSTALLOGRAPHY |
ISSN: 1399-0047
