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22 citations found for Varughese,

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Acta Cryst. (1987). A43, C29
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Acta Cryst. (1996). A52, C110
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The histidine WalK (YycG) plays a crucial role in coordinating murein synthesis with cell division and the crystal structure of its ATP binding domain has been determined. Interestingly the bound ATP was not hydrolyzed during crystallization and remains intact in the crystal lattice.

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A general crystallographic molecular packing plotter program (Fortran) has been written for the IBM 1130 computer system with the IBM 1627 plotter. The program can plot the packing diagrams for all the three crystallographic projections and also indicates the hydrogen-bonded contacts.

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Acta Cryst. (1984). A40, C52
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Acta Cryst. (1981). A37, C69
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Spo0F a response regulatory protein involved in the sporulation signal tranduction has been crystallized. Preliminary diffraction data has been measured.

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Acta Cryst. (2014). A70, C551
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Nanoindentation is a probe used to quantitatively assess mechanical behavior of small volume materials. In this technique, load applied vs. the depth of penetration of the indenter into the specimen are measured simultaneously and with high precision and resolution. By analyzing the data, one can obtain the elastic modulus and hardness of crystals. Though this technique has been extensively used to characterize inorganic and engineering materials, we have recently extended its utility to study weak interactions and to establish structure-property relationships in molecular crystals. Being able to assess the relative strength of weak interactions such a technique has become relevant to the subject of crystal engineering which is concerned with the design of molecular solids with desired properties and functions. In our recent studies through nanoindentation on the alkanedicarboxylic acids reveals that the elastic modulus shows similar alternation property as the melting point alternation. Our results are endorsing the strained molecular conformations hypothesis for the melting point alternation of diacids, proposed by Thalladi et al. These results support the development of crystal engineering because nanoindentation may be used as a direct measure of molecular and crystal energies of molecular crystals.

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This paper reports the crystal structure of the response regulator Spo0F in complex with manganese and explores the differing possibilities for the involvement of manganese and magnesium in the phosphoryl transfer.

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The title compound, C21H25NO3 [systematic name: (3aS,9aR,10aR,10bS,E)-3-[(E)-4-(4-amino­benzyl­idene)-6,9a-dimethyl-3a,4,5,8,9,9a,10a,10b-octa­hydro­oxireno[2',3':9,10]cyclo­deca­[1,2-b]furan-2(3H)-one] was obtained from the reaction of parthenolide [synonym: 4,5-ep­oxy­germacra-1(10),11(13)-dieno-12,6-lactone] with 4-iodo­aniline under Heck reaction conditions. It was identified as the E-isomer (conformation about the exocyclic methyl­idene C=C bond; the conformation about the C=C bond in the ten-membered ring is also E). The mol­ecule is built up from fused ten-, five- (lactone) and three-membered (epoxide) rings with a 4-amino­phenyl group as a substituent. The ten-membered ring displays an approximate chair-chair conformation, while the lactone ring has an envelope conformation with the C atom bonded to the ring O atom as the flap. The dihedral angle between the benzene ring of the 4-amino­phenyl moiety and the lactone ring mean plane is 23.50 (8)°. In the crystal, mol­ecules are linked via N-H...O hydrogen bonds, between the amine group and the lactone and epoxide ring O atoms, forming chains propagating along the b-axis direction. Adjacent chains are linked via C-H...O inter­actions, forming an undulating two-dimensional network lying parallel to the plane (001). The absolute structure of the mol­ecule in the crystal was confirmed by resonance scattering [Flack parameter = 0.03 (3)].

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Acta Cryst. (2014). A70, C846
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The cytosolic malic enzyme (ME1) plays an important role in insulin-induced lipogenesis and has profound effects on colon cancer progression. ME1 generates pyruvate, NADPH and carbon dioxide from malate, a Krebs cycle intermediate. NADPH has an important role in de novo synthesis of long-chain fatty acids whereas pyruvate is cycled back into mitochondria. The pyruvate cycle has been hypothesized to be a necessary component of glucose-stimulated insulin secretion. Increased insulin signaling in liver and adipose tissues leads to higher accumulation of fat mass increasing the risk for obesity. NADPH and fatty acids also support cancer cell proliferation and migration. Thus ME1 may be a suitable drug target to counter obesity and prevent cancer progression. In the current work, computer-aided drug design techniques were used to identify possible ME1 inhibitors with therapeutic value. The software package SYBYL was used for defining the binding pocket and virtual screening was performed to mine through large databases (ZINC-UCSF) containing drug-like molecules in order to identify molecules that could form hydrogen bonds to the enzyme and fit into the active site. The molecules so obtained were then used for docking using the software packages SURFLEX DOCK (SYBYL) and AutoDock Vina (Scripps Research Institute). Lead molecules having minimum binding energy score were identified and two in vitro assays were carried out on the top hit molecules. We tested a total of 11 compounds for activity using an enzyme assay and 4 of these compounds were found to diminish NADPH production significantly. Additionally we performed a cell proliferation assay with colorectal cancer cell line (HCT-116) using the above 4 compounds and three of these compounds exhibited strong activity against cancer cell growth. Supported in part by NIH grant CA136493.


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A binary complex of dihydropteridine reductase and NADH crystallizes in the space group C2. There are two dimers in the asymmetric unit. The structure was solved by molecular-replacement techniques and refined with 2.6 Å data to a crystallographic R factor of 16.8%.

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The interaction between platelet glycoprotein (GP) Ib[alpha] and von Willebrand factor is essential for thrombus formation, leading to the arrest of bleeding. The crystal structure of the N-terminal domain of GP Ib[alpha] has been solved at 1.7 Å resolution.

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Acta Cryst. (1981). A37, C69
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