Toward Rational Design of Ribonuclease Inhibitors:  High-Resolution Crystal Structure of a Ribonuclease A Complex with a Potent 3‘,5‘-Pyrophosphate-Linked Dinucleotide Inhibitor†,‡

Biochemistry ◽  
1999 ◽  
Vol 38 (32) ◽  
pp. 10287-10297 ◽  
Author(s):  
Demetres D. Leonidas ◽  
Robert Shapiro ◽  
Laurence I. Irons ◽  
Nello Russo ◽  
K. Ravi Acharya
Keyword(s):  
Crystal Structure ◽  
High Resolution ◽  
Rational Design ◽  
Ribonuclease A ◽  
Ribonuclease Inhibitors

scholarly journals Rational Design of a Porous Supramolecular Peptide Framework (SPF): A Crystalline Tetraproline in the Polyproline II Conformation

2021 ◽  
Author(s):  
Aniello Palma ◽  
Dominc F. Brightwell ◽  
Giada Truccolo ◽  
Kushal Samanta ◽  
Elliott J. Fenn ◽  
...  
Keyword(s):  
Crystal Structure ◽  
High Resolution ◽  
Single Crystal ◽  
Rational Design ◽  
Thermal Activation ◽  
Thermally Induced ◽  
Polyproline Ii ◽  
Further Development ◽  
Resolution Single ◽  
Insight Into

Herein, we present the first high resolution single crystal structure of an unfunctionalized tetrameric proline in the poly-proline II conformation. This rationally designed oligoproline tetramer, self-assembles to form a permanently porous crys-talline supramolecular peptide framework (SPF). Thermal activation, guest inclusion and thermally induced release of chemical guests have been demonstrated for this novel system. This discovery provides a conclusive insight into the pre-viously ambiguous conformation of short oligoprolines and will allow for the further development of proline-based pep-tide linkers in the rational design of SPFs and metal-peptide frameworks.

scholarly journals High resolution crystal structure of a KRAS promoter G-quadruplex reveals a dimer with extensive poly-A π-stacking interactions for small-molecule recognition

2020 ◽  
Vol 48 (10) ◽  
pp. 5766-5776 ◽  
Author(s):  
Arnold Ou ◽  
Jason W Schmidberger ◽  
Katie A Wilson ◽  
Cameron W Evans ◽  
Jessica A Hargreaves ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Molecular Dynamics ◽  
High Resolution ◽  
Molecular Dynamics Simulations ◽  
Small Molecule ◽  
Rational Design ◽  
Stacking Interactions ◽  
Π Stacking ◽  
G Quadruplex ◽  
Dynamics Simulations

Abstract Aberrant KRAS signaling is a driver of many cancers and yet remains an elusive target for drug therapy. The nuclease hypersensitive element of the KRAS promoter has been reported to form secondary DNA structures called G-quadruplexes (G4s) which may play important roles in regulating KRAS expression, and has spurred interest in structural elucidation studies of the KRAS G-quadruplexes. Here, we report the first high-resolution crystal structure (1.6 Å) of a KRAS G-quadruplex as a 5′-head-to-head dimer with extensive poly-A π-stacking interactions observed across the dimer. Molecular dynamics simulations confirmed that the poly-A π-stacking interactions are also maintained in the G4 monomers. Docking and molecular dynamics simulations with two G4 ligands that display high stabilization of the KRAS G4 indicated the poly-A loop was a binding site for these ligands in addition to the 5′-G-tetrad. Given sequence and structural variability in the loop regions provide the opportunity for small-molecule targeting of specific G4s, we envisage this high-resolution crystal structure for the KRAS G-quadruplex will aid in the rational design of ligands to selectively target KRAS.

High resolution STEM imaging study on high Tc superconductor YBa2CuaO7-x

1988 ◽  
Vol 46 ◽  
pp. 882-883
Author(s):  
H.-J. Ou ◽  
J. M. Cowley
Keyword(s):  
Crystal Structure ◽  
High Resolution ◽  
Grain Boundary ◽  
Strong Field ◽  
Imaging Study ◽  
Structure Defects ◽  
High Tc ◽  
High Tc Superconductor ◽  
Diffraction Patterns ◽  
Lattice Planes

Using the dedicate VG-HB5 STEM microscope, the crystal structure of high Tc superconductor of YBa2Cu3O7-x has been studied via high resolution STEM (HRSTEM) imaging and nanobeam (∽3A) diffraction patterns. Figure 1(a) and 2(a) illustrate the HRSTEM image taken at 10' times magnification along [001] direction and [100] direction, respectively. In figure 1(a), a grain boundary with strong field contrast is seen between two crystal regions A and B. The grain boundary appears to be parallel to a (110) plane, although it is not possible to determine [100] and [001] axes as it is in other regions which contain twin planes [3]. Following the horizontal lattice lines, from left to right across the grain boundary, a lattice bending of ∽4° is noticed. Three extra lattice planes, indicated by arrows, were found to terminate at the grain boundary and form dislocations. It is believed that due to different chemical composition, such structure defects occur during crystal growth. No bending is observed along the vertical lattice lines.

Perovskite Solar Cells: Crystal Structure and Interface Architecture with High Resolution TEM Observations

2017 ◽  
Author(s):  
Satoshi Uchida ◽  
Tae Woong Kim ◽  
Ludmila Cojocaru ◽  
Takashi Kondo ◽  
Hiroshi Segawa
Keyword(s):  
Crystal Structure ◽  
Solar Cells ◽  
High Resolution ◽  
Perovskite Solar Cells ◽  
High Resolution Tem

Rational design and crystal structure prediction of ring-fused double-PDI compounds as n-channel organic semiconductors: a DFT study

2021 ◽  
Author(s):  
Suryakanti Debata ◽  
Smruti R. Sahoo ◽  
Rudranarayan Khatua ◽  
Sridhar Sahu
Keyword(s):  
Crystal Structure ◽  
Charge Transport ◽  
Organic Semiconductors ◽  
Structure Prediction ◽  
Rational Design ◽  
Molecular Design ◽  
Design Strategy ◽  
Dft Study ◽  
Crystal Structure Prediction ◽  
Model Compounds

In this study, we present an effective molecular design strategy to develop the n-type charge transport characteristics in organic semiconductors, using ring-fused double perylene diimides (DPDIs) as the model compounds.

scholarly journals High resolution crystal structure of the catalytic domain of MCR-1

2016 ◽  
Vol 6 (1) ◽  
Author(s):  
Guixing Ma ◽  
Yifan Zhu ◽  
Zhicheng Yu ◽  
Ashfaq Ahmad ◽  
Hongmin Zhang
Keyword(s):  
Crystal Structure ◽  
High Resolution ◽  
Catalytic Domain
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