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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: 1HDN

Title: THE HIGH-RESOLUTION STRUCTURE OF THE HISTIDINE-CONTAINING PHOSPHOCARRIER PROTEIN HPR FROM ESCHERICHIA COLI DETERMINED BY RESTRAINED MOLECULAR DYNAMICS FROM NMR NUCLEAR OVERHAUSER EFFECT DATA

Functional Class: Phosphotransferase

Primary citation: van Nuland, N.A.,Hangyi, I.W.,van Schaik, R.C.,Berendsen, H.J.,van Gunsteren, W.F.,Scheek, R.M.,Robillard, G.T. The high-resolution structure of the histidine-containing phosphocarrier protein HPr from Escherichia coli determined by restrained molecular dynamics from nuclear magnetic resonance nuclear Overhauser effect data. J.Mol.Biol. v237 pp.544-559, 1994

Abstract Title: The high-resolution structure of the histidine-containing phosphocarrier protein HPr from Escherichia coli determined by restrained molecular dynamics from nuclear magnetic resonance nuclear Overhauser effect data.

Keywords: Protein;, Hpr-like, D1hdn__, Support, System, Sugar, Chemical, Phosphocarrier, Phosphotransferase, Coli, Histidine-containing, Protein, Molecular, Sandwich, (1hdn:_), Phosphoenolpyruvate, Models, (a+b), Beta, Water, Protein, Bonding, 2-layer, Phosphocarrier, (hpr), Escherichia, Structure, Secondary, Histidine-containing, Proteins, Beta, Chain:, Spectroscopy, Alpha, Non-u.s., Resonance, Research, Hydrogen, Magnetic, Bacterial, Proteins, Phosphotransferase, Protein, 1hdn00, Gov't, Calculation of the ki, Competitive and noncompetitive inhibitors, Designing a ligand, Potential drug candidate, Interact specifically, Selected molecular target, Predict, In-vitro, Estimation, Determinate, Simulator, Lab, Bound small molecules, Facilitate, Modeling, Molecular modelling camm, Determination, Perform, Assisted, Computer assisted aided rational drug design, Structure based prediction, Estimate, Binds 3d models, Coordinates, Measure, In-silico, Mechanisms, Advances, Inhibits, Inhibited, Bio, Biochem, Computational, Altered, Predicted values, Properties calculated, Appropriate, Scope, Set, Computing, Blocking, Docked, Virtual screening, Inhibiting, Native, Natural, Computational drug discovery technology, Automated, Limit, Automatic,