You have accessed back-upped version of our site. Please reffer to new home page for a more up-to-date information.

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: 1EZD

Title: AMINO TERMINAL DOMAIN OF ENZYME I FROM ESCHERICHIA COLI NMR, 16 STRUCTURES

Functional Class: Phosphotransferase

Primary citation: Garrett, D.S.,Seok, Y.J.,Liao, D.I.,Peterkofsky, A.,Gronenborn, A.M.,Clore, G.M. Solution structure of the 30 kDa N-terminal domain of enzyme I of the Escherichia coli phosphoenolpyruvate:sugar phosphotransferase system by multidimensional NMR. Biochemistry v36 pp.2517-2530, 1997

Abstract Title: Solution structure of the 30 kDa N-terminal domain of enzyme I of the Escherichia coli phosphoenolpyruvate:sugar phosphotransferase system by multidimensional NMR.

Keywords: Domain, Phosphotransferases, Group, Chain, D1ezd_2, (sub)domain, Support, D1ezd_1, Binding, System, Conformation, Enzyme, Phosphotransferase, Pep:sugar, (1ezd:_), Coli, Study, Molecular, Glucose, Sugar, Sandwich, System, Orthogonal, Research, "swivelling", Bundle, Pep-utilising, Beta, Hpr-, Alpha, Resonance, Data, Escherichia, Oxidase;, Acceptor), Alpha, U.s., Beta/beta/alpha, Domains, Beta, Phosphoenolpyruvate, Enzyme, Spectroscopy, Non-u.s., (nitrogenous, Domain-like, Mainly, 3-layer(bba), (a/b), N-terminal, Acid, Phosphohistidine, Weight, Chain, Sequence, Enzymes, Magnetic, 1ezd01, Proteins, 1ezd02, Enzyme, Phosphotransferase, Solutions, Comparative, P.h.s., Protein, Crystallography, Gov't, X-ray, Amino, 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, ,