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Quantum Drug hit identification tool
Drug Hit Identification Tool calculates the IC50 (Kd, Ki, pKd) value of any protein-ligand complex, docks a small-molecule in the active site of a protein and performs screening a library of compounds against a target-protein or DNA/RNA. Hit Identification Tool consists of three modules: The IC50 module, 2) Ligand Docking and 3) Library Screening modules. Drug Hit Identification Tool can run both in Windows and Linux environments.
Hit Identification overview brochure
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Title: X-RAY CRYSTAL STRUCTURE OF CYTOCHROME P450ERYF WITH ANDROSTENDIONE BOUND |
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Functional Class: Oxidoreductase Primary citation: Cupp-Vickery, J.,Anderson, R.,Hatziris, Z. Crystal structures of ligand complexes of P450eryF exhibiting homotropic cooperativity. Proc.Natl.Acad.Sci.USA v97 pp.3050-3055, 2000 |
Abstract Title: Crystal structures of ligand complexes of P450eryF exhibiting homotropic cooperativity.
Keywords: Proteins, Oxygenases, 1eupa0, Support, Binding, Research, Mixed, Alpha, Transport, Cytochrome, Function, P-450, Containing, Molecular, D1eupa_, Orthogonal, Models, 4-androstene-3-17-dione, Conformation, Bundle, Saccharopolyspora, Non-p.h.s., Alpha, P450, P450, System, P450-eryf, Protoporphyrin, U.s., P450eryf, Erythraea, Heme, Electron, (1eup:a), Non-u.s., Saccaropolyspora, Monooxygenase, Mainly, Enzyme, Iron, Activity, Protein, Crystallography, Gov't, X-ray, Cytochrome, Desriptors, Training set, In silico, Studies, Development, Assessment, Scoring function, Low-frequency normal modes, Degrees of freedom, Geometry refinement (optimization), Investigation, Computation of lowest-frequency modes of, Binding energy prediction, Conformational flexibility, Pharmacophore, Three-dimensional quantitative structure activity relationship methods, Conformational analysis, Profiling, ,
