scholarly journals Conserved waters in legume lectin crystal structures. The importance of bound water for the sequence-structure relationship within the legume lectin family.

1994 ◽  
Vol 269 (43) ◽  
pp. 26722-26733
Author(s):  
R Loris ◽  
P P Stas ◽  
L Wyns
Keyword(s):  
Crystal Structures ◽  
Bound Water ◽  
Sequence Structure ◽  
Legume Lectin ◽  
Structure Relationship ◽  
Lectin Family

Extrem asymmetrisch gebundene Wassermoleküle-Kristallstrukturen von Sr(OH)Cl · 4 H2O, Sr(OH)Br · 4 H2O und Ba(OH)I·4 H2O / Extremely Asymmetrically Bound Water Molecules-Crystal Structures of Sr(OH)Cl · 4 H2O, Sr(OH)Br · 4 H2O, and Ba(OH)I·4 H2O

1991 ◽  
Vol 46 (10) ◽  
pp. 1279-1286 ◽  
Author(s):  
Thomas Kellersohn ◽  
Konrad Beckenkamp ◽  
Heinz Dieter Lutz
Keyword(s):  
Crystal Structures ◽  
Bound Water ◽  
Structure Type ◽  
Water Molecules ◽  
Halide Ions ◽  
Weak Hydrogen Bond ◽  
Scanning Calorimetry ◽  
Unknown Structure ◽  
Stretching Vibrations ◽  
Strong Distortion

The crystal structures of isotypic Sr(OH)Cl ·4 H2O, Sr(OH)Br·4 H2O, and Ba(OH)I·4 H2O are reported. The title compounds crystallize in a hitherto unknown structure type, space group PĪ, Z = 2. The final R values obtained are 0.0261, 0.069, and 0.062, respectively. The coordination of the metal ions is monocapped square antiprismatic with 7 H2O, 1 OH- and 1 halide ion. The halide ions separate metal/water/hydroxide layers. Each of the four crystallographically different water molecules serves as donor for one very strong and one very weak hydrogen bond and, hence, is extremely asymmetrically bound. Owing to this strong distortion, the largest one known so far, the OH stretching vibrations of the H2O molecules are intramolecularly decoupled as shown from vibrational spectra. The enthalpies of dehydration obtained from differential scanning calorimetry are reported.

Sequence–structure relationship study in all-α transmembrane proteins using an unsupervised learning approach

Amino Acids ◽  
2015 ◽  
Vol 47 (11) ◽  
pp. 2303-2322 ◽  
Author(s):  
Jérémy Esque ◽  
Aurélie Urbain ◽  
Catherine Etchebest ◽  
Alexandre G. de Brevern
Keyword(s):  
Unsupervised Learning ◽  
Transmembrane Proteins ◽  
Learning Approach ◽  
Sequence Structure ◽  
Structure Relationship ◽  
Relationship Study

Crystal Structures of the High Pressure Phases ZnAs and CdAs

1976 ◽  
Vol 31 (2) ◽  
pp. 158-162 ◽  
Author(s):  
J. B. Clark ◽  
Klaus-Jügen Range
Keyword(s):  
High Pressure ◽  
Crystal Structures ◽  
Normal Pressure ◽  
High Pressure Phase ◽  
Diamond Structure ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Structural Relationships ◽  
Structure Relationship ◽  
Pressure Phase

The structure of the high pressure compounds ZnAs and CdAs have been determined using Guinier film and counter methods. The compounds are orthorhombic, (space group Pbca; Z = 8), with α = 5.679(2) Å, b = 7.277(4) Å, c = 7.559(4) Å and α = 5.993(4) Å, b = 7.819(6) Å, c = 8.011(6) Å respectively.ZnAs and CdAs are isostructural with the normal pressure phases ZnSb and CdSb, which are related to the high pressure phase Si III. Structural relationships are discussed including the Si III-diamond structure relationship.

scholarly journals Structured Waters Mediate Small Molecule Binding to G-Quadruplex Nucleic Acids

2021 ◽  
Vol 15 (1) ◽  
pp. 7
Author(s):  
Stephen Neidle
Keyword(s):  
Crystal Structures ◽  
Small Molecule ◽  
Drug Targets ◽  
Bound Water ◽  
Water Molecules ◽  
Telomeric Dna ◽  
Naphthalene Diimide ◽  
In Silico Studies ◽  
G Quadruplex

The role of G-quadruplexes in human cancers is increasingly well-defined. Accordingly, G-quadruplexes can be suitable drug targets and many small molecules have been identified to date as G-quadruplex binders, some using computer-based design methods and co-crystal structures. The role of bound water molecules in the crystal structures of G-quadruplex-small molecule complexes has been analyzed in this study, focusing on the water arrangements in several G-quadruplex ligand complexes. One is the complex between the tetrasubstituted naphthalene diimide compound MM41 and a human intramolecular telomeric DNA G-quadruplex, and the others are in substituted acridine bimolecular G-quadruplex complexes. Bridging water molecules form most of the hydrogen-bond contacts between ligands and DNA in the parallel G-quadruplex structures examined here. Clusters of structured water molecules play essential roles in mediating between ligand side chain groups/chromophore core and G-quadruplex. These clusters tend to be conserved between complex and native G-quadruplex structures, suggesting that they more generally serve as platforms for ligand binding, and should be taken into account in docking and in silico studies.

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