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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

Quantum Receptor Based molecular modeling technology is applicable to any resolved 3D macromolecule structure. You can order our molecular docking and virtual screening services based on molecular structure indicated below or purchase Quantum software to do docking study and other research in-house:

PDB ID: 1JCY

Title: Aquifex aeolicus KDO8P synthase in complex with R5P, PEP and Cadmium

Functional Class: Lyase

Primary citation: Wang, J.,Duewel, H.S.,Woodard, R.W.,Gatti, D.L. Structures of Aquifex aeolicus KDO8P synthase in complex with R5P and PEP, and with a bisubstrate inhibitor: role of active site water in catalysis. Biochemistry v40 pp.15676-15683, 2001

Abstract Title: Structures of Aquifex aeolicus KDO8P synthase in complex with R5P and PEP, and with a bisubstrate inhibitor: role of active site water in catalysis.

Keywords: Bonding, (a/b), Aeolicus, Binding, 8-phosphate, Sites, Enzyme, Beta, 1jcyb0, Dahp, Catalysis, D1jcyb_, 3-deoxy-8-phosphooctulonate, Metabolism, Molecular, Phosphoenolpyruvate, 2-dehydro-3-deoxyphosphooctonate, Specificity, Hydrogen, Gram-negative, Water, Beta, Cadmium, Cytoplasm, Alpha, Support, Class, (1jcy:a,, Substrate, (kdo8p, U.s., Biosynthesis, Aldolase, D1jcya_, Phosphate, Synthase), Ribose-5-phosphate, Non-u.s., Aldehyde-lyases, Barrel, Inhibitors, Class, 1jcya0, Research, Phosphoenolpyruvate, Ribosemonophosphates, Beta/alpha-barrel, 3-deoxy-d-manno-octulosonate, Pentosephosphates, Synthetase, Aldolase, Synthase, Models, Activity, Proteins, P.h.s., Aquifex, Crystallography, Gov't, Bacteria, X-ray, 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, ,