Interaction between bound water molecules and local protein structures: A statistical analysis of the hydrogen bond structures around bound water molecules

2015 ◽  
Vol 84 (1) ◽  
pp. 43-51 ◽  
Author(s):  
Seungpyo Hong ◽  
Dongsup Kim
Keyword(s):  
Hydrogen Bond ◽  
Statistical Analysis ◽  
Protein Structures ◽  
Bound Water ◽  
Water Molecules ◽  
Local Protein

β Turns, water cage formation and hydrogen bonding in the structures of L-valyl-L-phenylalanine

2002 ◽  
Vol 58 (3) ◽  
pp. 512-518 ◽  
Author(s):  
Carl Henrik Görbitz
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Crystal Packing ◽  
Protein Structures ◽  
Thin Plates ◽  
Water Molecules ◽  
Side Chains ◽  
Type I ◽  
Type Ii ◽  
Model Pair

L-Valyl-L-phenylalanine has been crystallized as an orthorhombic dihydrate (1) in the shape of needles and as a monoclinic trihydrate (2) with Z = 16 (P21, Z′ = 8) in the shape of thin plates. Peptide molecules in these two structures occur in three basic conformations, termed c 1, c 2A and c 2B. c 2B has not been observed previously for dipeptides. Together with c 1 it forms a model pair for Type I and Type II β-turns in protein structures. The crystal packing of (2) is remarkable in that some of the L-Val side chains are exposed to the solvent region of the crystal rather than being located in a hydrophobic layer. The crystal packing thus offers a unique and detailed view of hydrogen-bond cage formation around the hydrophobic groups by the 24 cocrystallized water molecules. The eight —NH_3^+...−OOC— contacts in the structure are unusually short and the minimum N...O distance of 2.649 (5) Å represents a new extreme limit for this type of hydrogen bond in peptide structures.

High proton conductivity in a nickel(ii) complex and its hybrid membrane

2019 ◽  
Vol 48 (6) ◽  
pp. 2190-2196 ◽  
Author(s):  
Shuai-Liang Yang ◽  
Yue-Ying Yuan ◽  
Fei Ren ◽  
Chen-Xi Zhang ◽  
Qing-Lun Wang
Keyword(s):  
Hydrogen Bond ◽  
Proton Conductivity ◽  
Hybrid Membrane ◽  
Water Molecules ◽  
Hybrid Membranes ◽  
High Proton Conductivity ◽  
High Proton ◽  
Hydrogen Bond Networks

A novel 2D nickel(ii) complex (1) has been successfully synthesized using a 2,2′-bipyridyl, polycarboxylsulfonate ligand H4SBTC and Ni2+ ions. Owing to the presence of abundant water molecules, hydrogen bond networks and other protons, 1 and its hybrid membranes demonstrate high proton conductivity.

scholarly journals SANS quantification of bound water in water-soluble polymers across multiple concentration regimes

Soft Matter ◽  
2021 ◽  
Author(s):  
Helen Yao ◽  
Bradley D. Olsen
Keyword(s):  
Neutron Scattering ◽  
Small Angle ◽  
Small Angle Neutron Scattering ◽  
Bound Water ◽  
Water Soluble ◽  
Wide Concentration Range ◽  
Water Molecules ◽  
Water Soluble Polymers ◽  
Soluble Polymers

Small-angle neutron scattering is used to measure the number of bound water molecules associating with three polymers over a wide concentration range. Different fitting workflows are evaluated and recommended depending on the concentration regime.

Substrate specificity and affinity of a protein modulated by bound water molecules

Nature ◽  
1989 ◽  
Vol 340 (6232) ◽  
pp. 404-407 ◽  
Author(s):  
F. A. Quiocho ◽  
D. K. Wilson ◽  
N. K. Vyas
Keyword(s):  
Substrate Specificity ◽  
Bound Water ◽  
Water Molecules

scholarly journals Pentaaqua(1H-benzimidazole-5,6-dicarboxylato-κN3)cobalt(II) pentahydrate

2009 ◽  
Vol 65 (6) ◽  
pp. m702-m702 ◽  
Author(s):  
Wen-Dong Song ◽  
Hao Wang ◽  
Shi-Jie Li ◽  
Pei-Wen Qin ◽  
Shi-Wei Hu
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Organic Ligand ◽  
Octahedral Geometry ◽  
Mononuclear Complex ◽  
Distorted Octahedral Geometry ◽  
Water Molecules ◽  
Supramolecular Network ◽  
Hydrogen Bonding Interactions ◽  
Distorted Octahedral

In the title mononuclear complex, [Co(C9H4N2O4)(H2O)5]·5H2O, the CoIIatom exhibits a distorted octahedral geometry involving an N atom of a 1H-benzimidazole-5,6-dicarboxylate ligand and five water O atoms. A supramolecular network is generated through intermolecular O—H...O hydrogen-bonding interactions involving the coordinated and uncoordinated water molecules and the carboxyl O atoms of the organic ligand. An intermolecular N—H...O hydrogen bond is also observed.

scholarly journals Structure and hydrogen bonding of the hydrated selenite and selenate ions in aqueous solution

2014 ◽  
Vol 43 (17) ◽  
pp. 6315-6321 ◽  
Author(s):  
Lars Eklund ◽  
Ingmar Persson
Keyword(s):  
Aqueous Solution ◽  
Hydrogen Bonding ◽  
Free Electron ◽  
Electron Pair ◽  
Bound Water ◽  
Water Molecules ◽  
Hydration Sphere ◽  
Free Electron Pair

The selenite ion has an asymmetric hydration sphere with loosely electrostatically bound water molecules outside the free electron pair.

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.

scholarly journals Synthesis and Complexation Properties of 2-Hydroxy-5-methoxyphenylphosphonic Acid (H3L1). Crystal Structure of the [Cu(H2L1)2(Н2О)2] Complex

2021 ◽  
Vol 91 (11) ◽  
pp. 2176-2186
Author(s):  
G. S. Tsebrikova ◽  
Yu. I. Rogacheva ◽  
I. S. Ivanova ◽  
A. B. Ilyukhin ◽  
V. P. Soloviev ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Methoxy Group ◽  
Protonation Constants ◽  
Water Molecules ◽  
X Ray Diffraction ◽  
X Ray ◽  
The Stability ◽  
Intramolecular Hydrogen ◽  
Oxygen Atoms

Abstract 2-Hydroxy-5-methoxyphenylphosphonic acid (H3L1) and the complex [Cu(H2L1)2(H2O)2] were synthesized and characterized by IR spectroscopy, thermogravimetry, and X-ray diffraction analysis. The polyhedron of the copper atom is an axially elongated square bipyramid with oxygen atoms of phenolic and of monodeprotonated phosphonic groups at the base and oxygen atoms of water molecules at the vertices. The protonation constants of the H3L1 acid and the stability constants of its Cu2+ complexes in water were determined by potentiometric titration. The protonation constants of the acid in water are significantly influenced by the intramolecular hydrogen bond and the methoxy group. The H3L1 acid forms complexes CuL‒ and CuL24‒ with Cu2+ in water.

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