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Related Concept Videos

Ligand Binding Sites02:40

Ligand Binding Sites

Proteins are dynamic macromolecules that carry out a wide variety of essential processes; however, the activities of most proteins depend on their interactions with other molecules or ions, known as ligands.
Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...
Ligand Binding Sites02:40

Ligand Binding Sites

Proteins are dynamic macromolecules that carry out a wide variety of essential processes; however, the activities of most proteins depend on their interactions with other molecules or ions, known as ligands.
Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...
Conserved Binding Sites01:49

Conserved Binding Sites

Many proteins’ biological role depends on their interactions with their ligands, small molecules that bind to specific locations on the protein known as ligand-binding sites. Ligand-binding sites are often conserved among homologous proteins as these sites are critical for protein function.
Binding sites are often located in large pockets, and if their location on a protein’s surface is unknown, it can be predicted using various approaches. The energetic method computationally analyses the...
Conserved Binding Sites01:49

Conserved Binding Sites

Many proteins’ biological role depends on their interactions with their ligands, small molecules that bind to specific locations on the protein known as ligand-binding sites. Ligand-binding sites are often conserved among homologous proteins as these sites are critical for protein function.
Binding sites are often located in large pockets, and if their location on a protein’s surface is unknown, it can be predicted using various approaches. The energetic method computationally analyses the...
Protein-protein Interfaces02:04

Protein-protein Interfaces

Many proteins form complexes to carry out their functions, making protein-protein interactions (PPIs) essential for an organism's survival. Most PPIs are stabilized by numerous weak noncovalent chemical forces. The physical shape of the interfaces determines the way two proteins interact. Many globular proteins have closely-matching shapes on their surfaces, which form a large number of weak bonds. Additionally, many PPIs occur between two helices or between a surface cleft and a polypeptide...
Ligand Binding and Linkage00:49

Ligand Binding and Linkage

Allosteric proteins have more than one ligand binding site; the binding of a ligand to any of these sites influences the binding of ligands to the other sites. When a protein is allosteric, its binding sites are called coupled or linked.  In the case of enzymes, the site that binds to the substrate is known as the active site and the other site is known as the regulatory site. When a ligand binds to the regulatory site, this leads to conformational changes in the protein that can influence the...

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Related Experiment Video

Updated: May 10, 2026

Application of I TASSER, trRosetta, UCSF Chimera, HADDOCK server, and HEX loria for De Novo and In Silico Design of Proteins
05:08

Application of I TASSER, trRosetta, UCSF Chimera, HADDOCK server, and HEX loria for De Novo and In Silico Design of Proteins

Published on: July 8, 2025

Cloud computing for protein-ligand binding site comparison.

Che-Lun Hung1, Guan-Jie Hua

  • 1Department of Computer Science and Communication Engineering, Providence University, Taiwan Boulevard, Shalu District, Taichung 43301, Taiwan. clhung@pu.edu.tw

Biomed Research International
|June 14, 2013
PubMed
Summary
This summary is machine-generated.

We developed Cloud-PLBS, a scalable cloud system enhancing SMAP software for proteome-wide analysis of protein-ligand binding sites. This facilitates drug discovery and toxicity prediction by expanding computational capabilities.

More Related Videos

A Protocol for Computer-Based Protein Structure and Function Prediction
16:41

A Protocol for Computer-Based Protein Structure and Function Prediction

Published on: November 3, 2011

Related Experiment Videos

Last Updated: May 10, 2026

Application of I TASSER, trRosetta, UCSF Chimera, HADDOCK server, and HEX loria for De Novo and In Silico Design of Proteins
05:08

Application of I TASSER, trRosetta, UCSF Chimera, HADDOCK server, and HEX loria for De Novo and In Silico Design of Proteins

Published on: July 8, 2025

A Protocol for Computer-Based Protein Structure and Function Prediction
16:41

A Protocol for Computer-Based Protein Structure and Function Prediction

Published on: November 3, 2011

Area of Science:

  • Computational biology
  • Structural bioinformatics
  • Drug discovery

Background:

  • Protein-ligand binding site analysis is crucial for drug design, predicting drug toxicity, and identifying new therapeutic indications.
  • Existing tools like SMAP offer valuable functionalities but face limitations in computational scale for proteome-wide analyses.

Purpose of the Study:

  • To develop a high-performance, scalable cloud computing system (Cloud-PLBS) to overcome the computational limitations of SMAP.
  • To expand the capabilities for proteome-wide analysis of protein-ligand binding sites and their interactions.

Main Methods:

  • Integration of the SMAP software with the Hadoop framework on a virtual cloud computing platform.
  • Utilization of the MapReduce paradigm for efficient management and parallelization of large-scale experimental data on protein-ligand binding site pairs.

Main Results:

  • Successful deployment of Cloud-PLBS, a high-availability and high-performance system.
  • Demonstrated expansion of SMAP's comparison scale, enabling analysis of vast datasets.

Conclusions:

  • Cloud-PLBS provides a scalable web portal for biologists to perform complex, computer-intensive analyses in drug discovery and biology.
  • The system enhances the utility of SMAP for structure-based drug design and understanding ligand interactions.