Crystal environments and geometries of leucine, isoleucine, valine and phenylalanine provide estimates of minimum nonbonded contact and preferred van der Waals interaction distances

Gould, Robert O.; Gray, Alexandra M.; Taylor, Paul; Walkinshaw, Malcolm D.

doi:10.1021/ja00307a016

Cited by 169 publications

(58 citation statements)

References 6 publications

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“…It is not immediately evident whether the peaks correspond to the minima of the Lennard-Jones potentials. A difference of 0-3 A between the distance of closest approach and the peak of the interaction contact densities had already been observed in crystals containing amino-acid residues (Gould, Gray, Taylor & Walkinshaw, 1985). The interactions within the first peak of the radial distributions constitute a first shell of neighbour interactions, which is mainly responsible for crystal stability; further shells provide a sort of spectator field, as the contact density levels off and the importance of each contact becomes smaller.…”

Section: Distribution Of Intermolecular Contactsmentioning

confidence: 92%

Crystal packing of hydrocarbons. Effects of molecular size, shape and stoichiometry

Gavezzotti¹

1990

Acta Crystallogr B Struct Sci

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275practically completely explained in terms of modulations of the average structure which are of the £2 symmetry, even though the average crystal structure corresponds to a frozen-in £, modulation.We argue that the short-range order, which tends locally to preserve the c-glide plane, is due to dipoledipole interactions between molecules. On the other hand, the stability of the lattice over a long range (corresponding to wavevectors close to q = 0) is governed by the short-range repulsive interactions and the ability of the molecules to form a closely packed structure in three different crystallographic planes. In agreement with the general conclusions of Kitaigorodsky (1973) the BEMB2 molecules are more easily able to do this in the space group P21 than in Pc. The 'hole' represents a range of wavevectors for which the strain from the packing forces, as a result of the local breaking of the P21 symmetry, outweighs the energy gained from the short-range ordering of the molecular dipoles. sities, a partitioning of the calculated PE over contact types, the average PE per atom in the molecule, and the number of contacts per atom within a 7/k sphere. The molecular coordination number in hydrocarbon crystals is studied by partitioning the PE in successive shells of four to twelve neighbour molecules; the first (four-molecule) shell contributes 33 to 77% of PE, depending on various factors; the contribution of the twelve-molecule shell is invariably close to 100%.

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Section: Distribution Of Intermolecular Contactsmentioning

confidence: 92%

Crystal packing of hydrocarbons. Effects of molecular size, shape and stoichiometry

Gavezzotti¹

1990

Acta Crystallogr B Struct Sci

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“…observable (34,35 (13,37,38). Other workers (39) have also stressed the importance of aromatic-aromatic interactions in the binding sites of cytochromes P-448 (to which the Ah receptor is related).…”

Section: Stacking Modelsmentioning

confidence: 99%

Multifunctional receptor model for dioxin and related compound toxic action: possible thyroid hormone-responsive effector-linked site.

McKinney

1989

Environ Health Perspect

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Molecular/theoretical modeling studies have revealed that thyroid hormones and toxic chlorinated aromatic hydrocarbons of environmental significance (for which dioxin or TCDD is the prototype) have similar structural properties that could be important in molecular recognition in biochemical systems. These molecular properties include a somewhat rigid, sterically accessible and polarizable aromatic ring and size-limited, hydrophobic lateral substituents, usually contained in opposite adjoining rings of a diphenyl compound. These molecular properties define the primary binding groups thought to be important in molecular recognition of both types of structures in biochemical systems. Similar molecular reactivities are supported by the demonstration of effective specific binding of thyroid hormones and chlorinated aromatic hydrocarbons with four different proteins, enzymes, or receptor preparations that are known or suspected to be involved in the expression of thyroid hormone activity. These binding interactions represent both aromatic-aromatic (stacking) and molecular cleft-type recognition processes. A multiple protein or multifunctional receptor-ligand binding mechanism model is proposed as a way of visualizing the details and pbssible role of both the stacking and cleft type molecular recognition factors in the expression of biological activity. The model suggests a means by which hormone-responsive effector-linked sites (possible protein-protein-DNA complexes) can maintain highly structurally specific control of hormone action. Finally, the model also provides a theoretical basis for the design and conduct of further biological experimentation on the molecular mechanism(s) of action of toxic chlorinated aromatic hydrocarbons and thyroid hormones.

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“…Within a layer, the aromatic rings of two neighboring chains belong to parallel planes and are rotated with respect to each other by 60 . The vertical (%±% distance) and lateral offsets, as de®ned by Gould et al (1985), are 1.38 and 3.38 A Ê , respectively. The chains belonging to two adjacent layers make an angle of 54 between them (Fig.…”

Section: Resultsmentioning

confidence: 99%

An Unusual Hydrogen-Bonded Network Associated with Metal-Organic Chains: Structure and Crystal Packing of the Coordination Polymer [Cd(terephthalate)(H₂O)₃].4H₂O

Michaelides¹,

Tsaousis²,

Skoulika³

et al. 1998

Acta Crystallogr Sect B

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Single crystals of [Cd(terephthalate)(H 2 O) 3 ].4H 2 O (1), triaquo(1,4-benzenecarboxylato-O)cadmium tetrahydrate, are grown in a silica gel column. Crystal structure analysis shows that (1) is a polymer with metal-organic chains stacked along the a axis forming layers parallel to the ab plane. These layers are linked by an unusual hydrogen-bonded network formed by the water molecules (both`free' and coordinated ones) and the carboxylate O atoms. This network comprises tridymite-like O 8 cages which`propagate' in the direction of the a axis, mimicking the way they`propagate' along the c axis in hexagonal ice.

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Crystal environments and geometries of leucine, isoleucine, valine and phenylalanine provide estimates of minimum nonbonded contact and preferred van der Waals interaction distances

Cited by 169 publications

References 6 publications

Crystal packing of hydrocarbons. Effects of molecular size, shape and stoichiometry

Crystal packing of hydrocarbons. Effects of molecular size, shape and stoichiometry

Multifunctional receptor model for dioxin and related compound toxic action: possible thyroid hormone-responsive effector-linked site.

An Unusual Hydrogen-Bonded Network Associated with Metal-Organic Chains: Structure and Crystal Packing of the Coordination Polymer [Cd(terephthalate)(H₂O)₃].4H₂O

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Crystal environments and geometries of leucine, isoleucine, valine and phenylalanine provide estimates of minimum nonbonded contact and preferred van der Waals interaction distances

Cited by 169 publications

References 6 publications

Crystal packing of hydrocarbons. Effects of molecular size, shape and stoichiometry

Crystal packing of hydrocarbons. Effects of molecular size, shape and stoichiometry

Multifunctional receptor model for dioxin and related compound toxic action: possible thyroid hormone-responsive effector-linked site.

An Unusual Hydrogen-Bonded Network Associated with Metal-Organic Chains: Structure and Crystal Packing of the Coordination Polymer [Cd(terephthalate)(H2O)3].4H2O

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An Unusual Hydrogen-Bonded Network Associated with Metal-Organic Chains: Structure and Crystal Packing of the Coordination Polymer [Cd(terephthalate)(H₂O)₃].4H₂O