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Figure 8.
Fig. 8. 3D structures of BmorGOBPs with ligands. (a) A stereo
view of the BmorGOBP2 liganded and apo structures. Bombykol
(blue), bombykal (coral), (10E,12Z)-tetradecadien-1-ol (yellow),
(10E)-hexadecen-12-yn-1-ol (cyan), (8E,10Z)-hexadecadien-1-ol
(magenta), apo (black). The bombykol ligand is shown in sphere
representation. N and C termini and periodic residues are as
indicated in the right-hand image. (b) A stereo view of bombykol
plus water structure of BmorGOPB2 with the final 2F[obs] –
F[cal] map in pink contoured at 1.0σ clipped to the ligand and
water, and the F[obs] – F[cal] map before modelling the ligand
contoured at 2.3σ unclipped in green. The side chains of GOBP2
are shown in green. Ser56 and the bombykol of the SSM superposed
structure of BmorPBP1 (1dqe) are shown in blue. (c) The F[obs]
– F[cal] electron density maps (represented as blue
chickenwire) for the BmorGOBP2 ligands before the ligands were
added to the structure contoured at 2.3σ. (i) Bombykol
coordinated directly to Arg110 and to the main chain carbonyl of
Val66. (ii) Bombykol coordinated via a water molecule. (iii)
Bombykal, coordinated to a water molecule that is also
coordinated to Glu98. (iv) (8E,10Z)-Hexadecadien-1-ol,
coordinated both to Glu98 and water. (v)
(10E)-Hexadecen-12-yn-1-ol, coordinated to water and Glu98. (vi)
(10E,12Z)-Tetradecadien-1-ol, coordinated to Glu98 and water.
Hydrogen bonds are indicated as broken black lines as predicted
by the algorithm of the CCP4MG molecular graphics program.
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