Abstract: Methods of using monoclinic crystals of human beta-secretase (BACE) having unit cell dimensions of a, b, and c, wherein a is about 81±20 ? to about 101 ?, b is 103±20 ?, c is 100±20 ?, and ?=?=90°, and ? is 105°±10° for crystals of symmetry P21 and a=73.1, b=105.1, c=50.5 ? and ? is 94.8° for crystals of C2 symmetry in drug screening assays comprising selecting a potential modifier by adding the potential modifiers to an aqueous mixture of the crystal and detecting a measure of binding, such that the potential modifier that binds is selected as a potential drug.

Abstract: The present invention relates to novel drug targets for pathogenic bacteria. Accordingly, the invention provides purified protein comprising the amino acid sequence set forth in SEQ ID NO: 4. The invention also provides biochemical and biophysical characteristics of the polypeptides of the invention.

Abstract: The present invention concerns determination of the crystal structure of the macrophage specific receptor, CRIg (earlier referred to as STIgMA), and its complex with the C3b and C3c subunits of complement C3 (C3b:CRIg and C3c:CRIg complexes). The invention further concerns the use of the crystal structure of CRIg or the C3b:CRIg complex to screen for and identify molecules structurally and/or functionally related to CRIg, including CRIg agonists and antagonists.

Abstract: The crystal structures of catalytic domain of HPTPbeta, both ligand-bound and ligand-free are described. These structures are useful in computer aided drug design for identifying compounds that bind or activate HPTPbeta and thereby modulate angiogenesis mediated disorders or diseases.

Abstract: The disclosure provides a crystal structure of a complex of the HGF ?-chain with am extracellular fragment of the Met receptor, as well as use of the crystal structure in the design, identification, and selection of ligands that modulate the Met Receptor and the interaction of HGF with the Met receptor.

Abstract: The present invention provides devices and methods for detection of analytes based on measuring the anchoring strength of liquid crystals having distorted geometries. Methods for detecting an analyte in a sample include the steps of: (a) capturing an analyte on a substrate surface wherein the substrate surface defines an easy axis when in contact with a liquid crystal. Substrate surface and liquid crystal are brought into contact and an analyte-dependent departure in the orientation of the liquid crystal from the easy axis of the substrate surface is measured. This departure indicates the presence of the analyte in the sample.

Abstract: Ac-Sar-Gly-Val-D-allo-Ile-Thr-Nva-Ile-Arg-ProNHCH2CH3 Crystalline Form 1, ways to make it, compositions containing it and methods of treatment of diseases and inhibition of adverse physiological events using it are disclosed.

Abstract: A method of forming a liquid crystal device, includes: contacting an aqueous solution comprising a surfactant and a receptor molecule with a top surface of a liquid crystal. The liquid crystal is in a holding compartment of a substrate, and the receptor molecule is adsorbed on the top surface of the liquid crystal forming an interface between the liquid crystal and the aqueous solution. The receptor molecule is different than the surfactant. A method of detecting a compound in a flowing stream includes passing an aqueous solution over a top surface of a liquid crystal in a holding compartment of a substrate. The method also includes determining whether a change in the orientation of the liquid crystal occurs as the aqueous solution is passed over the top surface of the liquid crystal. A change in the orientation of the liquid crystal indicates the presence of the compound in the flowing stream.

Abstract: The present invention relates to the field of detection of components in gas phase, and in particular to detection of nitric oxide exhaled as a component of breath, using a liquid crystal assay format and a device utilizing liquid crystals as part of a reporting system.

Abstract: An isolated GRP94 ligand binding domain polypeptide, a three-dimensional crystal structure of the same, and methods of using the same to design modulators of Hsp90 proteins.

Abstract: This disclosure relates to LINGO-1 polypeptides, LINGO-1 polypeptide/ligand complexes, crystals of LINGO-1 polypeptides, crystals of LINGO-1 polypeptide/ligand complexes, and related methods and software systems.

Abstract: The present invention provides devices and methods for detection of analytes based on measuring the anchoring strength of liquid crystals having distorted geometries. Methods for detecting an analyte in a sample include the steps of: (a) capturing an analyte on a substrate surface wherein the substrate surface defines an easy axis when in contact with a liquid crystal. Substrate surface and liquid crystal are brought into contact and an analyte-dependent departure in the orientation of the liquid crystal from the easy axis of the substrate surface is measured. This departure indicates the presence of the analyte in the sample.

Abstract: The present invention relates to human Rho-kinase I (ROCK I), ROCK I binding pockets, ROCK I-like binding pockets. More particularly, the present invention provides a computer comprising a data storage medium encoded with the structure coordinates of such binding pockets. This invention also relates to methods of using the structure coordinates to solve the structure of homologous proteins or protein complexes. In addition, this invention relates to methods of using the structure coordinates to screen for and design compounds, including inhibitory compounds, that bind to ROCK I protein or ROCK I protein homologues, or complexes thereof. The invention also relates to crystallizable compositions and crystals comprising ROCK I kinase domain and ROCK I kinase domain complexed with an inhibitor of that domain. The invention also relates to methods of identifying inhibitors of the ROCK I kinase domain.

Abstract: This invention relates to aggrecanase polypeptides and aggrecanase polypeptide/ligand complexes, crystals of aggrecanase and aggrecanase polypeptide/ligand complexes, and related methods and software systems.

Abstract: An inhibitor bound form of human beta secretase, also known as memapsin 2 and BACE, particularly in a glycosylated form as expressed in Chinese hamster ovary (CHO), HEK293 cells, or in insect cells as part of a Baculovirus expression system has been crystallized, and the three dimensional x-ray crystal structure has been solved to 3.2 ? resolution. The x-ray crystal structure is useful for solving the structure of other molecules or molecular complexes, and designing inhibitors of human beta secretase activity.

Abstract: The present application relates to methods for growing crystals of both the uncomplexed and complexed forms of ?-secretase (BACE) polypeptide. The present application also relates to crystalline forms of uncomplexed BACE and the three-dimensional structure of BACE, as determined from the crystals. In addition, the present application relates to the use of crystalline forms of BACE to identify ligands, preferably inhibitors (antagonists), which bind to, and preferably inhibit the enzymatic activity of, BACE. Furthermore, the present application relates to nucleic acid sequences encoding human BACE polypeptide, and methods for making BACE in greater quantity than prior methods, resulting in more effective crystallization.

Abstract: Provided are crystals relating to Farsenyl Pvrophosphate Synthase (IspA) from E. coli and its various uses.

Abstract: Provided are crystals relating to human phosphodiesterase 4-D3 (PDE4-D3), methods for forming crystals comprising PDE4-D3 and crystals comprising PDE4-D3 co-crystallized with a ligand molecule, and methods of using crystals comprising PDE4-D3.

Abstract: The present invention provides a crystal of human beta-secretase (BACE) having monoclinic space group symmetry C2, in a representative example, comprising a unit cell having dimensions of a, b, and c, wherein a is about 53 ? to about 103 ?, b is about 85 ? to about 125 ?, c is about 40 ? to about 60 ?, and ?=?=90°, and ? is about 85° to about 105°, and in a preferred example, comprising unit cell dimensions as follows: a is 73.1 ?, b is 105.1 ?, c is 50.5 ?, and ?=?=90°, and ? is 94.8, wherein the Matthews coefficient of said crystal is 2.1 ?/Da with 42% solvent, and wherein said crystal diffracts to 1.7 ? resolution.

Abstract: The present invention provides methods which allows for the determination of concentration or solubility in a multi-component system using Raman spectroscopy. The present invention circumvents the necessity of constructing a calibration curve in order to analytically determine the concentration/solubility of a solute in a homogeneous liquid or a homogeneous solid. Methods of determining the saturation concentration of a solute in a polymer matrix or a polymer matrix film are also provided.

Abstract: The present invention relates to a crystal of a ternary complex composed of the protein 14-3-3, a ligand thereof and a fragment of Plasma Membrane ATPase (PMA) comprising the coordinates of table 4 or coordinates which differ from the coordinates of table 4 by a root mean square deviation of the C-alpha atoms of less than 3 Angstrom, wherein (a) protein 14-3-3 consists of the amino acid sequence of SEQ ID NO: 1 or of the sequence of a species homolog; (b) the ligand is Fusicocdin; (c) PMA is a C-terminal peptide of up to 15 amino acid residues in length; comprising the amino acid sequence of SEQ ID NO: 2 or comprising the sequence of a species homolog. Moreover, the invention also relates to methods for obtaining crystals of 14-3-3 in ternary complex and to methods relating to the determination of said 14-3-3 crystal coordinates.

Abstract: Provided are crystals relating to histone deacetylase 2 (HDAC-2) and its various uses.

Abstract: The crystal structures of catalytic domain of HPTPbeta, both ligand-bound and ligan-free are described. These structures are useful in computer aided drug design for identifying compounds that bind or activate HPTPbeta and thereby modulate angiogenesis mediated disorders or diseases.

Abstract: The present invention provides methods for producing high resolution crystals of ribosomes and ribosomal subunits as well as the crystals produced by such methods. The x-ray diffraction patterns of the crystals provided by the present invention are of sufficiently high resolution for determining the three-dimensional structure of ribosomes and ribosomal subunits, for identifying ligand binding sites on ribosomes and ribosomal subunits, and for molecular modeling of ligands which interact with ribosomes and ribosomal subunits. The present invention provides methods for identifying ribosome-related ligands and methods for designing ligands with specific ribosome-binding properties. Thus, the methods of the present invention may be used to produce ligands which are designed to kill or inhibit any specific target organism(s).

Abstract: The present invention provides crystalline forms of domain III of the West Nile Virus (“WNV”) envelope protein in complex with a Fab fragment of a neutralizing antibody, methods of obtaining such crystals and high-resolution structures and atomic structure coordinates. The crystals of the invention and the atomic structural information are useful for solving crystal and solution structures of related and unrelated proteins, and for screening for, identifying or designing compounds or antibodies that bind to, modulate a biological activity of, or neutralize infection mediated by flaviviral envelope proteins.

Abstract: A crystal of a dipeptidyl peptidase IV; a three-dimensional structural coordinate of the dipeptidyl peptidase IV; a method for obtaining a three-dimensional coordinate of a homolog protein of the dipeptidyl peptidase IV; a method for obtaining a three-dimensional structural coordinate of a crystal of a complex of the dipeptidyl peptidase IV and an effector of the dipeptidyl peptidase IV; a method for identifying pharmacophore of the effector of the dipeptidyl peptidase IV; a method for designing, identifying, evaluating or searching; the effector; and a program and a medium therefor for use of the three-dimensional structural coordinate.

Abstract: The present invention relates to crystalline vascular adhesion protein-1 (VAP-1) and in particular to methods for the use of structural information of crystalline human VAP-1 for ligand and/or inhibitor identification, design and production, as well as screening assays for detection of same. The invention further relates to inhibitors identified by the assays according to the present invention.

Abstract: The invention relates to FMS-like tyrosine kinase (FLT3), FLT3 binding pockets or FLT3-like binding pockets. The invention relates to a computer comprising a data storage medium encoded with the structure coordinates of such binding pockets. The invention also relates to methods of using the structure coordinates to solve the structure of homologous proteins or protein complexes. The invention relates to methods of using the structure coordinates to screen for and design compounds that bind to FMS-like tyrosine kinase protein, complexes of FMS-like tyrosine kinase protein, homologues thereof, or FLT-3-like protein or protein complexes. The invention also relates to crystallizable compositions and crystals comprising an FMS-like tyrosine kinase cytoplasmic domain or homologues thereof. The invention also relates to methods of identifying inhibitors of the cytoplasmic domain of FMS-like tyrosine kinase protein.

Abstract: The present invention relates to crystallized forms of a voltage dependent calcium channel ? subunit functional core, methods of producing and methods of utilizing the same.

Abstract: A method of forming a liquid crystal device, includes: contacting an aqueous solution comprising a surfactant and a receptor molecule with a top surface of a liquid crystal. The liquid crystal is in a holding compartment of a substrate, and the receptor molecule is adsorbed on the top surface of the liquid crystal forming an interface between the liquid crystal and the aqueous solution. The receptor molecule is different than the surfactant. A method of detecting a compound in a flowing stream includes passing an aqueous solution over a top surface of a liquid crystal in a holding compartment of a substrate. The method also includes determining whether a change in the orientation of the liquid crystal occurs as the aqueous solution is passed over the top surface of the liquid crystal. A change in the orientation of the liquid crystal indicates the presence of the compound in the flowing stream.

Abstract: This invention provides fragments of HCV NS3 helicase, and crystalline compositions thereof, based on subdomains of HCV helicase protein. The protein fragments are stable, soluble, and structurally sound. They can be expressed at high levels in conventional expressions systems, such as E. coli, to permit efficient, large-scale production for NMR-based screening applications and production of [2H,13C,15N]- and [13C,15N]-labeled polypeptides for structural NMR studies. Helicase fragments of the present invention are useful in the most advanced NMR techniques available, e.g., NMR-based drug discovery techniques such as SAR-by-NMR, in biological assays to discover inhibitors of HCV NS3 helicase, and to evaluate the mechanism of action and substrates for HCV NS3 helicase. Crystals of the present invention are useful for structure-based drug design studies using x-ray crystallographic techniques.

Abstract: This invention relates to the crystal structure of a plant peptide deformylase polypeptide and methods of using the structure to design compounds that modulate the activity of the polypeptide.

Abstract: The x-ray crystal structure of BACE or BACE-like proteins is useful for solving the structure of other molecules or molecular complexes, and identifying and/or designing potential modifiers of BACE activity.

Abstract: Provided are crystals relating to Aurora/LPL1P-related kinase and its various uses.

Abstract: Crystalline IGF-1 is provided along with a method for production thereof. Crystallizing IGF-1 comprises the steps of mixing an aqueous solution comprising IGF-1 with a reservoir solution comprising a precipitant to form a mixture; and crystallizing the mixture, optionally also recrystallizing and isolating the crystalline IGF-1. In addition, a method for identifying IGF-1 indirect agonists is provided using a detergent as a standard for the level of inhibition of binding of IGFBP-1 or IGFBP-3 to IGF-1 and/or using the coordinates of the binding pockets of IGF-1 to which a candidate indirect agonist binds for structure-based drug design.

Abstract: The present invention discloses nucleic acids that encode an active human Aurora 2 kinase catalytic domain. The present invention also discloses methods of growing X-ray diffractable crystals of polypeptides comprising the active human Aurora 2 kinase catalytic domain. The present invention further discloses a crystalline form of a catalytic domain of human Aurora 2 kinase. In addition, the present invention discloses methods of using the X-ray diffractable crystals of human Aurora 2 kinase in structure assisted drug design to identify compounds that can modulate the enzymatic activity of human Aurora 2 kinase.

Abstract: The x-ray crystal structure of human BACE or BACE-like proteins is useful for solving the structure of other molecules or molecular complexes, and identifying and/or designing potential modifiers of human BACE activity.

Abstract: Provided are crystals relating to human mitogen-activated protein kinase kinase2 (MAPKK2), also known as MAPK/ERK Kinase2 (MEK2) and its various uses.

Abstract: The invention contemplates a method for recognition of proteins and other biological molecules by imaging morphology, size and distribution of crystalline and amorphous dry residues in droplets (further referred to as “crystallization pattern”) containing predetermined amount of certain crystal-forming organic compounds (reporters) to which protein to be analyzed is added. It has been shown that changes in the crystallization patterns of a number of amino-acids can be used as a “signature” of a protein added. It was also found that both the character of changer in the crystallization patter and the fact of such changes can be used as recognition elements in analysis of protein molecules.

Abstract: The present invention provides crystalline molecules or molecular complexes which comprise binding pockets of Aurora-2 or its homologues. The invention also provides crystals comprising Aurora-2. The present invention also relates to a computer comprising a data storage medium encoded with the structural coordinates of Aurora-2 binding pockets and methods of using a computer to evaluate the ability of a compound to bind to the molecule or molecular complex. This invention also provides methods of using the structure coordinates to solve the structure of homologous proteins or protein complexes. In addition, this invention provides methods of using the structure coordinates to screen for and design compounds, including inhibitory compounds, that bind to Aurora-2 or homologues thereof.

Abstract: Provided is a method of identifying crystal defect regions of monocrystalline silicon using metal contamination and heat treatment. In the method, a sample in the shape of a silicon wafer or a slice of monocrystalline silicon ingot is prepared. At least one side of the sample is contaminated with metal at a contamination concentration of about 1×1014 to 5×1016 atoms/cm2. The contaminated sample is heat-treated. The contaminated side or the opposite side of the heat-treated sample is observed to identify a crystal defect region. The crystal defect region can be analyzed accurately, easily and quickly without the use of an additional check device, without depending on the concentration of oxygen in the monocrystalline silicon.

Abstract: Provided are crystals relating to human Ephrin Receptor A2 and its various uses.

Abstract: The present invention relates to a crystal structure of G-quadruplexes and its use. The invention provides a crystal of an intramolecular G-quadruplex structure having a hexagonal space group P6, and unit cell dimensions a=b=56.7 and c=42.1; ?=?=90°, ?=120° and a crystal of G-quadruplex having the three dimensional atomic coordinates of Table 1 or Table 2. These structures may be used in a computer-based method for the analysis of the interaction of a molecular structure with a G-quadruplex.

Abstract: The present invention provides an assay device for detection of an analyte which is a member of a specific binding partner in a sample, the assay device comprising a sample application zone, a preabsorbing zone and a specific binding zone. The device can provide a HSV-2 specific assay by preabsorbing HSV-1 antibodies in the preabsorbing zone.

Abstract: The present invention discloses purified polypeptides that comprise an active human ADAM33 catalytic domain. In addition, the present invention discloses nucleic acids that encode the polypeptides of the present invention. The present invention also discloses methods of growing X-ray diffractable crystals of polypeptides comprising the active human ADAM33 catalytic domain. The present invention further discloses a crystalline form of a catalytic domain of human ADAM33. In addition, the present invention discloses methods of using the X-ray diffractable crystals of human ADAM33 in structure based drug design to identify compounds that can modulate the enzymatic activity of human ADAM33. The present invention also discloses methods of treating respiratory disorders by administering therapeutic amounts of the human ADAMS33 catalytic domain.

Abstract: The present invention relates to crystalline etanercept and to methods of making crystalline etanercept; to pharmaceutical compositions comprising crystalline etanercept; and to therapeutic uses of such compositions.

Abstract: Provided are crystals and structure coordinates relating to FMS-like tyrosine kinase 3 and its various uses.

Abstract: A system for the detection of ligands comprising at least one receptor and an amplification mechanism coupled to the receptor wherein an amplified signal is produced as a result of receptor binding a ligand. Examples of suitable amplification mechanisms include antibody-embedded liquid crystalline materials; use of alpha-2-macroglobulin to encage an enzyme, whereby the enzyme is separated from its substrate by an receptor; and a receptor engineered to inhibit the active of site of an enzyme only in the absence of a ligand. Also provided are methods for the automatic detection of ligands.

Abstract: Systems and methods providing for the introduction of a dye, particularly a xanthene dye, and more particularly a rhodamine dye, to liquid anhydrous ammonia to discourage theft of the anhydrous ammonia and provide for leak detection in storage vessels. The dye will stain objects which come into contact with the liquid anhydrous ammonia allowing for the detection of such contact. Generally, the staining will be visible to the naked eye, but may also fluoresce when exposed to a particular light source such as ultra violet (UV) light.

Abstract: A device for detecting a compound in a sample includes a substrate and a self-assembled monolayer. The substrate includes a support with a metallized top surface, and the self-assembled monolayer includes an alkanethiol attached to the metallized top surface of the substrate and having a functional group that reversibly or irreversibly interacts with the compound. A liquid crystal is disposed on the self-assembled monolayer opposite the side of the self-assembled monolayer attached to the metallized top surface of the substrate. The liquid crystal includes a moiety that interacts with the functional group of the alkanethiol. When the compound is present in a sample that that contacts the self-assembled monolayer, the orientation of the liquid crystal is altered.