High-resolution neutron and X-ray diffraction room-temperature studies of an H-FABP–oleic acid complex: study of the internal water cluster and ligand binding by a transferred multipolar electron-density distribution

Howard, E.I.; Guillot, B.; Blakeley, M.P.; Haertlein, M.; Moulin, M.; Mitschler, A.; Cousido-Siah, A.; Fadel, F.; Valsecchi, W.M.; Tomizaki, T.; Petrova, T.; Claudot, J.; Podjarny, A.

doi:10.1107/S2052252515024161

Figure 4
Partial view of the water cluster filling the binding pocket along with the FA. Water molecule dipole moments are represented as thin red arrows, with the scale 1 Å = 2 debye. Electric field vectors computed at the water molecules' centres of mass are represented as green arrows, using the scale 1 Å = 0.1 e Å⁻² = 14.4 GV m⁻¹. The oleic acid ligand can be seen at the bottom of the picture.

IUCrJ

Volume 3| Part 2| March 2016| Pages 115-126

ISSN: 2052-2525

doi:10.1107/S2052252515024161

BIOLOGY | MEDICINE

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