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Motif-Cluster: Motif driven prioritization of transcription factor binding clusters.

Genome-wide analyses of transcription factor (TF) motif binding sites have largely emphasized individual high-affinity sites, while overlooking the regulatory importance of locally repetitive motif clusters. Such clusters, including combinations of weak and strong binding sites, can collectively enhance TF occupancy and regulatory activity. Here we present Motif-Cluster, an open-source framework for motif-driven prioritization and visualization of TF binding clusters using sequence information alone. Motif-Cluster integrates a density-based clustering strategy with flexible modeling of binding-site gaps and affinity signals, enabling the identification and ranking of candidate regulatory regions without requiring experimental binding data. Through simulations and multiple real-data analyses, we show that combining gap distributions with binding affinity effectively balances cluster size and signal strength while reducing noise from weak sites. Application to ZNF410 successfully recovers the previously characterized binding clusters in the CHD4 promoter, which are conserved between human and mouse. Additional case studies involving PHB1, TWIST1, and EGR1 further demonstrate the general applicability of the method across diverse transcription factors. Motif-Cluster also provides intuitive visualization and reproducible workflows to facilitate interpretation of spatially dense motif patterns. Overall, Motif-Cluster offers a robust and flexible approach for prioritizing transcription factor regulatory regions from genome-wide motif scans, enabling biological discovery and guiding experimental design, particularly in settings where direct genome-wide binding assays are unavailable.

Transcription Factors

Benchmarking methods for measuring biosynthetic gene cluster similarity and determination of gene cluster families.

MOTIVATION: Natural products are often produced by a set of biosynthetic enzymes that are encoded by genes clustered together in the producer's genome, referred to as a biosynthetic gene cluster (BGC). The ability to compare and cluster BGCs is essential for several applications, including predicting which bacteria will make a known product and assessing the potential diversity of natural products produced by a set of bacteria. There are multiple methods for comparing and clustering BGCs based on their similarity, but there has been a lack of investigation into how strongly BGC similarity relates to product structural similarity and how these methods perform relative to each other. RESULTS: Using publicly available databases, we developed a benchmark dataset to assess how well different BGC similarity metrics correlate with the structural similarity of their products and how well these methods cluster BGCs. We found that all methods showed moderate correlation between BGC and structural similarity, with correlations improving for more similar BGCs and varying significantly by BGC biosynthetic class. Analysis of outliers revealed some outliers were due to mistakes or omissions in public datasets, while others represented deviation between BGC similarity and product structural similarity. All methods generally performed better on clustering metrics, with BiG-SCAPE performing the best after errors in the public datasets had been corrected. AVAILABILITY AND IMPLEMENTATION: Scripts and data required to reproduce the results are available at https://github.com/aswalker-lab/BGC-clustering-benchmark and processed similarity, clusters, and scaffolds are also available at https://huggingface.co/datasets/allie-walker/BGC-clustering-benchmark. Code is also available at Zenodo: 10.5281/zenodo.17373546.

Multigene Family

Dependence of the rates of dissolution of the Fe4S4 clusters of Chromatium vinosum high-potential iron protein and ferredoxin on cluster oxidation state.

The influence of oxidation state on the pH dependence of the dissolution of the Fe(4)S(4) clusters of Chromatium vinosum ferredoxin and high-potential iron protein (HIPIP) has been studied. The first-order rate constants (k(obs)) for dissolution of both the Fe(4)S(4)(S-Cys)(4) (2-) and Fe(4)S(4)(S-Cys)(4) (3-) clusters of the ferredoxin follow the same overall kinetic equation but with differing specific rate and equilibrium constants. The dependence of rate and equilibrium constants upon oxidation state may be rationalized on the basis of the accompanying change in electrostatic affinity of a cluster toward H(+) and HO(-). A more drastic change in the pH dependence of the kinetics of dissolution of the Fe(4)S(4) cluster of the HIPIP accompanies its change in oxidation state. Whereas the values of k(obs) for dissolution of HIPIP containing the Fe(4)S(4)(S-Cys)(4) (2-) cluster are strictly second order to [H(+)] and [HO(-)], the pH dependence for dissolution of the HIPIP Fe(4)S(4)(S-Cys)(4) (1-) cluster indicates a first-order dependence upon [H(+)], a second-order dependence upon [HO(-)], and a spontaneous or water rate. These reactivity differences may be related to changes in cluster charge density. Mechanisms of dissolution involve preequilibrium protonation at acidic pH and preequilibrium ligand exchange at basic pH.

Chromatium

The high potential iron-sulfur cluster of aconitase is a binuclear iron-sulfur cluster.

It has been reported (Ruzicka, F.J., and Beinert, H. (1978) J. Biol. Chem. 253, 2514-2517) that aconitase in the oxidized state, as isolated, shows an electron paramagnetic resonance signal centered at g = 2.01, typical of high potential iron-sulfur proteins. Since the magnetic state corresponding to this signal has thus far only been found in tetranuclear iron-sulfur clusters in model compounds and proteins, it could be expected that aconitase also contains a [4Fe-4S] cluster. We show here that core extrusion, in the presence of hexamethylphosphoramide and o-xylyl-alpha,alpha'-dithiol and subsequent ligand exchange with p-trifluoromethylbenzenethiol yield absorption spectra typical of binuclear iron-sulfur clusters. According to the absorbance measured, the concentration of the extruded [2Fe-2S] cluster quantitatively accounts for the iron-sulfur content of the preparations examined. Preliminary studies of the 19F nuclear magnetic resonance spectrum obtained on extrusion with p-trifluoromethylbenzenethiol confirm the presence of a binuclear cluster in aconitase.

Aconitate Hydratase

Macrophage-lymphocyte clusters in the immune response to soluble protein antigen in vitro. IX. Antigen-pulsed macrophages as a tool for specific absorption of cluster-initiating T cells.

T-cell populations from guinea-pigs sensitized to the protein antigens purified protein derivative of Mycobacterium tuberculosis, ovalbumin, or horseradish perioxidase can be selectively depleted of cells capable of initiating antigen-specific macrophage-lymphocyte clusters in vitro. The depletion is achieved by incubating the T cells on a monolayer of antigen-pulsed macrophages in a Petri dish for some hours and then gently aspirating the cells not adhering to the bottom of the dish. When subsequently assayed, the aspirated cells were found to be depleted of cluster-initiating lymphocytes committed to horseradish peroxidase, monolayers of macrophages pulsed with that antigen must be used. The optimum time for incubation on the absorbing monolayer appears to be 4 h, and two successive incubations are more effective than one. The cell density of the absorbing monolayer and the handling of the Petri dish may be critical for effective removal of the cluster-initating lymphocytes. With optimum procedure we have achieved up to 90% depletion of specific cells with no depletion of cells committed to a control antigen.

Absorption

A note on cluster analysis and depression: disparities in results produced by the application of different clustering methods.

Cluster analysis is the most logically suited method for establishing psychiatric classifications. Different mathematical methods of clustering do, however, produce disparate results when applied to the same set of data. This study attempted to quantify the extent of such disparities, and found them to be marked. It was concluded that until cluster analysis has undergone further mathematical and statistical development, it should be used with caution.

Adult

A second gene (qutH) within the Aspergillus nidulans-quinic-acid utilisation gene cluster encodes a protein with a putative zinc-cluster motif.

A sequence of 3299 nt, contiguous with the previously sequenced quinate permease-encoding (qutD) gene and encompassing the dehydroshikimate dehydratase-encoding (qutC) gene, has been determined. Northern-blot analysis detected (i) a quinate-inducible mRNA of the expected size for the qutC gene, and (ii) a quinate-inducible mRNA of 1.45 kb divergently transcribed away from qutC towards qutD. Computer-aided sequence analysis identified an ORF of 1047 nt corresponding to the qutC gene encoding dehydroshikimate dehydratase. In addition, a genetically uncharacterized 1188-nt gene, designated qutH and containing a putative intron of 61 nt, was identified between qutC and qutD. The inferred protein sequence encoded by qutH contains a putative 'zinc cluster' motif and has a low (16%) but significant similarity with the DNA-directed DNA polymerase of hepatitis B virus. The results are interpreted as being consistent with the view that the qutH gene encodes a DNA-binding protein, possibly involved in the regulation of genes essential for the utilisation of protocatechuic acid.

Alcohol Oxidoreductases

[Estimation of the distance between the iron-sulfur cluster of Fe-protein and the nearest iron-sulfur cluster of Mo-Fe-protein of nitrogenase on the basis of the inductive-resonance theory of energy transfer].

The distance between fluorescein mercuric acetate (FMA), attached to the HS-group of Fe- and Mo-Fe-protein, and the nearest iron-sulphur cluster (ISC) was determined. For Fe-protein the distance was 18--20 A and for Mo-Fe-protein 12--14 A. The distance between Fe-protein FMA and the nearest Mo-protein ISC determined by complementation of the labelled Fe-protein and native Mo-Fe-protein was 14--16 A. The distance between MO-OFe-protein ISC and complement Fe-protein ISC was 18--20 A. A te-protein ISC permitted to suppose that the electron was transfered from Fe-protein ISC to Mo-Fe-protein ISC by the contact of the ISC or with the help of ATP molecule.

Binding Sites

Phylogenetic inconsistency of pairwise SNP clustering for inferring tuberculosis transmission in a high-burden, endemic setting: a case study from Thailand.

Whole-genome sequence analysis is now widely used to delineate tuberculosis transmission clusters. A standard practice is to cluster bacterial isolates based on a fixed maximum genome-wide pairwise single nucleotide polymorphism (pwSNP) distance threshold. In this study, we evaluated the phylogenetic consistency of pwSNP-distance clustering with thresholds ranging between 1 and 25 single nucleotide polymorphisms (SNPs) using two contrasting data sets: (i) a data set from the UK (N = 390) published by T. M. Walker, C. L. C. Ip, R. H. Harrell, J. T. Evans, et al. (Lancet Infect Dis 13:137-146, 2013, https://doi.org/10.1016/S1473-3099(12)70277-3), which was foundational to the establishment of this method, and (ii) a data set from Thailand (N = 3,341), characterized by persistent transmission and sparse, non-systematic sampling. For the UK data set, the standard pwSNP-distance clustering using thresholds of &#x2265;12 SNPs yielded entirely monophyletic clusters and showed high concordance with a comparative monophyly constrained, tree-based method. In contrast, for the Thai data set, pwSNP-distance clustering often generated non-monophyletic clusters, even by the 25-SNP threshold. The pwSNP-distance and comparative tree-based clustering methods only showed large consistency at thresholds of &#x2265;22 SNPs. This suggests that SNP clusters defined by low distance thresholds (i.e., <12 SNPs for the UK data set, and <22 SNPs for the Thai data set) may lack robustness, and the problem is particularly severe for data sets characterized by persistent transmission, likely due to poorer cluster separation. Moreover, our findings indicate that large cluster sizes, high maximum intra-cluster genetic distances, and broad sample collection time spans may serve as useful indicators of potentially non-monophyletic clusters. We also demonstrate that mixed infections can produce spurious, phylogenetically long-range SNP linkages, underscoring the necessity of strict sequence quality control.IMPORTANCEFixed-threshold pairwise single nucleotide polymorphism (pwSNP)-distance clustering is commonly used to delineate tuberculosis transmission clusters. From an epidemiological perspective, a genuine transmission cluster must be monophyletic, originating from a single source. However, pwSNP-distance clustering is inherently simplistic and can therefore violate this principle, making the assessment of its phylogenetic consistency critical. Our results demonstrate that while this method effectively delineated complete transmission clusters for the data set from the UK, a low-burden and non-persistent transmission setting, it frequently generated non-monophyletic clusters when applied to the Thai data set, characterized by persistent transmission alongside sparse and non-systematic sampling. Furthermore, we found that clusters derived using low distance thresholds could notably vary between the pwSNP-distance and comparative tree-based clustering methods, suggesting limited reliability and robustness. To accurately delineate tuberculosis transmission clusters, especially for complex data from high-burden, endemic settings, we recommend transitioning from pwSNP-distance clustering toward more robust, phylogenetic clustering that respects evolutionary descent.

Mycobacterium tuberculosis

Polycystic Ovary Syndrome Physiologic Pathways Implicated Through Clustering of Genetic Loci.

CONTEXT: Polycystic ovary syndrome (PCOS) is a heterogeneous disorder, with disease loci identified from genome-wide association studies (GWAS) having largely unknown relationships to disease pathogenesis. OBJECTIVE: This work aimed to group PCOS GWAS loci into genetic clusters associated with disease pathophysiology. METHODS: Cluster analysis was performed for 60 PCOS-associated genetic variants and 49 traits using GWAS summary statistics. Cluster-specific PCOS partitioned polygenic scores (pPS) were generated and tested for association with clinical phenotypes in the Mass General Brigham Biobank (MGBB, N = 62 252). Associations with clinical outcomes (type 2 diabetes [T2D], coronary artery disease [CAD], and female reproductive traits) were assessed using both GWAS-based pPS (DIAMANTE, N = 898,130, CARDIOGRAM/UKBB, N = 547 261) and individual-level pPS in MGBB. RESULTS: Four PCOS genetic clusters were identified with top loci indicated as following: (i) cluster 1/obesity/insulin resistance (FTO); (ii) cluster 2/hormonal/menstrual cycle changes (FSHB); (iii) cluster 3/blood markers/inflammation (ATXN2/SH2B3); (iv) cluster 4/metabolic changes (MAF, SLC38A11). Cluster pPS were associated with distinct clinical traits: Cluster 1 with increased body mass index (P = 6.6 &#xd7; 10-29); cluster 2 with increased age of menarche (P = 1.5 &#xd7; 10-4); cluster 3 with multiple decreased blood markers, including mean platelet volume (P = 3.1 &#xd7;10-5); and cluster 4 with increased alkaline phosphatase (P = .007). PCOS genetic clusters GWAS-pPSs were also associated with disease outcomes: cluster 1 pPS with increased T2D (odds ratio [OR] 1.07; P = 7.3 &#xd7; 10-50), with replication in MGBB all participants (OR 1.09, P = 2.7 &#xd7; 10-7) and females only (OR 1.11, 4.8 &#xd7; 10-5). CONCLUSION: Distinct genetic backgrounds in individuals with PCOS may underlie clinical heterogeneity and disease outcomes.

Humans

High and low reduction potential 4Fe-4S clusters in Azotobacter vinelandii (4Fe-4S) 2ferredoxin I. Influence of the polypeptide on the reduction potentials.

Azotobacter vinelandii (4Fe-4S)2 ferredoxin I (Fd I) is an electron transfer protein with Mr equals 14,500 and Eo equals -420 mv. It exhibits and EPR signal of g equals 2.01 in its isolated form. This resonance is almost identical with the signal that originates from a "super-oxidized" state of the 4Fe-4S cluster of potassium ferricyanide-treated Clostridium ferredoxin. A cluster that exhibits this EPR signal at g equals 2.01 is in the same formal oxidation state as the cluster in oxidized Chromatium High-Potential-Iron-Protein (HiPIP). On photoreduction of Fd I with spinach chloroplast fragments, the resonance at g equals 2.01 vanishes and no EPR signal is observed. This EPR behavior is analogous to that of reduced HiPIP, which also fails to exhibit an EPR spectrum. These characteristics suggest that a cluster in A. vinelandii Fd I functions between the same pair of states on reduction as does the cluster in HiPIP, but with a midpoint reduction potential of -420 mv in contrast to the value of +350 mv characteristic of HiPIP. Quantitative EPR and stoichoimetry studies showed that only one 4Fe-4S cluster in this (4Fe-4S)2 ferredoxin is reduced. Oxidation of Fd I with potassium ferricyanide results in the uptake of 1 electron/mol as determined by quantitative EPR spectroscopy. This indicates that a cluster in Fd I shows no electron paramagnetic resonance in the isolated form of the protein accepts an electron on oxidation, as indicated by the EPR spectrum, and becomes paramagnetic. The EPR behavior of this oxidizable cluster indicates that it also functions between the same pair of oxidation states as does the Fe-S cluster in HiPIP. The midpoint reduction potential of this cluster is approximately +340 mv. A. vinelandii Fd I is the first example of an iron-sulfur protein which contains both a high potential cluster (approximately +340 mv) and a low potential cluster (-420 mv). Both Fe-S clusters appear to function between the same pair of oxidation states as the single Fe-S cluster in Chromatium HiPIP, although the midpoint reduction potentials of the two clusters are approximately 760 mv different.

Azotobacter

Application of cluster analysis for characterization of spatial distribution of particles by stereological methods.

A method for the detection and characterization of clusters of particles observed in section with the electron microscope is presented. Cluster analysis is performed by the division method described by Berthet et al. (1976). Starting from a single cluster, profiles from each electron micrograph are successively classified in sets containing an increasing number of clusters. The decrease in the mean free distance, lambda, between profiles in the clusters, is used for terminating the subdivision procedure. The function relating the mean free distance with the number of clusters is evaluated in each subdivision set. The actual number of clusters is selected on the basis of the slope of that function, at a point where lambda has a value close to the average profile diameter. The method assumes a convex shape for the clusters; the salient feature is that it provides a physical delineation of clusters in the section. Hence, an evaluation of some characteristics of clusters in the three-dimensional sample may be obtained by using standard stereological procedures. Characterization of the volume to which the individual particles of a population are eventually restricted can as a result be performed. Practical problems in the acquisition of the data needed for cluster analysis are discussed and a system using for that purpose a Quantimet 720 image analyser in a basic configuration, connected on line with a PDP 11/10 minicomputer, is presented. Application of the method is illustrated by the analysis of lysosomes in cultured hepatoma (HTC) cells, at the end of mitosis and during the S phase. Cluster analysis shows that in cells actively synthesizing DNA they are grouped in clusters representing 5.7% of the cellular volume. Moreover, the average number of particles per cluster falls from a minimum of thirteen at mitosis to only six at the S phase.

Cells, Cultured

Cluster management.

Cluster management is a management model that fosters decentralization of management, develops leadership potential of staff, and creates ownership of unit-based goals. Unlike shared governance models, there is no formal structure created by committees and it is less threatening for managers. There are two parts to the cluster management model. One is the formation of cluster groups, consisting of all staff and facilitated by a cluster leader. The cluster groups function for communication and problem-solving. The second part of the cluster management model is the creation of task forces. These task forces are designed to work on short-term goals, usually in response to solving one of the unit's goals. Sometimes the task forces are used for quality improvement or system problems. Clusters are groups of not more than five or six staff members, facilitated by a cluster leader. A cluster is made up of individuals who work the same shift. For example, people with job titles who work days would be in a cluster. There would be registered nurses, licensed practical nurses, nursing assistants, and unit clerks in the cluster. The cluster leader is chosen by the manager based on certain criteria and is trained for this specialized role. The concept of cluster management, criteria for choosing leaders, training for leaders, using cluster groups to solve quality improvement issues, and the learning process necessary for manager support are described.

Communication

Marked dendritic cell-T cell cluster formation in the pancreatic lymph node of the non-obese diabetic mouse.

Dendritic cells (DC) isolated from various lymph node (LN) groups of pre-diabetic non-obese diabetic (NOD) (4-20 weeks of age) and age-sex-matched control mice were analysed for their surface antigen phenotype and their ability to cluster lymphocytes. The draining LN of the pancreas (PLN) of 8-week-old NOD mice with active autoimmune disease were significantly enlarged in comparison to the axillary LN of the same NOD mice and the PLN from control mice. NOD DC isolated from PLN and other LN demonstrated classical DC morphology, were highly major histocompatibility complex (MHC) class II antigen positive, and were 50-70% 33D1+ (DC-specific antibody). In an assay for DC-T cell clustering, DC from the PLN of 8-20-week-old NOD formed large clusters (greater than 10 cells) with PLN cells at a frequency three to 20 times greater than that observed with DC and LN cells from the PLN of 8-week-old control mice, the PLN of 4-week-old NOD mice, and axillary/inguinal LN of 8-week-old NOD mice. Clustered cells were 80% Thy-1.2+ (56% L3T4, 17% Lyt-2+). Specificity of clustering was demonstrated as PLN DC clustered only PLN T cells in the assay; axillary/inguinal (A/I) DC added to PLN LC did not induce clustering nor did PLN DC induce clustering of the A/I population. Cell proliferation in isolated PLN DC/LC clusters was markedly greater than that of A/I clusters and of non-clustered PLN cells. These data demonstrate that DC from the PLN of NOD mice with active autoimmune disease form stable clusters with T cells from the PLN and these clusters are the major source of proliferating T cells in these LN. We hypothesize that PLN DC may play an important role in the autoimmune disease of the NOD mouse.

Animals