Predicting protein function from sequence and structural data

JD Watson, RA Laskowski, JM Thornton - Current opinion in structural …, 2005 - Elsevier
When a protein's function cannot be experimentally determined, it can often be inferred from
sequence similarity. Should this process fail, analysis of the protein structure can provide …

Enzyme function and evolution through the lens of bioinformatics

AJM Ribeiro, IG Riziotis, N Borkakoti… - Biochemical …, 2023 - portlandpress.com
Enzymes have been shaped by evolution over billions of years to catalyse the chemical
reactions that support life on earth. Dispersed in the literature, or organised in online …

Inference of macromolecular assemblies from crystalline state

E Krissinel, K Henrick - Journal of molecular biology, 2007 - Elsevier
We discuss basic physical–chemical principles underlying the formation of stable
macromolecular complexes, which in many cases are likely to be the biological units …

Segment-based stereo matching using belief propagation and a self-adapting dissimilarity measure

A Klaus, M Sormann, K Karner - 18th International Conference …, 2006 - ieeexplore.ieee.org
A novel stereo matching algorithm is proposed that utilizes color segmentation on the
reference image and a self-adapting matching score that maximizes the number of reliable …

Predicting functionally important residues from sequence conservation

JA Capra, M Singh - Bioinformatics, 2007 - academic.oup.com
Motivation: All residues in a protein are not equally important. Some are essential for the
proper structure and function of the protein, whereas others can be readily replaced …

Predicting protein ligand binding sites by combining evolutionary sequence conservation and 3D structure

JA Capra, RA Laskowski, JM Thornton… - PLoS computational …, 2009 - journals.plos.org
Identifying a protein's functional sites is an important step towards characterizing its
molecular function. Numerous structure-and sequence-based methods have been …

Network analysis of protein structures identifies functional residues

G Amitai, A Shemesh, E Sitbon, M Shklar… - Journal of molecular …, 2004 - Elsevier
Identifying active site residues strictly from protein three-dimensional structure is a difficult
task, especially for proteins that have few or no homologues. We transformed protein …

Multi-modal deep learning enables efficient and accurate annotation of enzymatic active sites

X Wang, X Yin, D Jiang, H Zhao, Z Wu, O Zhang… - Nature …, 2024 - nature.com
Annotating active sites in enzymes is crucial for advancing multiple fields including drug
discovery, disease research, enzyme engineering, and synthetic biology. Despite the …

Crystal contacts as nature's docking solutions

E Krissinel - Journal of computational chemistry, 2010 - Wiley Online Library
The assumption that crystal contacts reflect natural macromolecular interactions makes a
basis for many studies in structural biology. However, the crystal state may correspond to a …

Accurately predicting enzyme functions through geometric graph learning on ESMFold-predicted structures

Y Song, Q Yuan, S Chen, Y Zeng, H Zhao… - Nature …, 2024 - nature.com
Enzymes are crucial in numerous biological processes, with the Enzyme Commission (EC)
number being a commonly used method for defining enzyme function. However, current EC …