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Electron transport is carried out by one flavin mononucleotide (FMN) and up to 9 Fe\/S clusters. The Fe\/S cluster N2, which is believed to be directly involved in redox\u2010coupled proton\u2010translocation, is located on subunit NuoB (the homologue of the mitochondrial PSST subunit). This subunit contains a conserved binding motif for a [4Fe\/4S] cluster with two adjacent cysteines. It was questioned whether these adjacent cysteines could be ligands of the same cluster due to a possible steric hinderance. However, mutagenesis of either of these cysteines led to a loss of cluster N2. We used the known structure of the homologous small subunit of hydrogenases containing a regular cysteine motif to generate an <jats:italic>in silico<\/jats:italic> mutant with two consecutive cysteines. Molecular dynamics simulation showed that the conformation of these cysteines does not meet the topological requirements for coordination of a [4Fe\/4S] cluster when the protein backbone conformation is kept constant. In comparison, the simulation of a dipeptide amide using a \u201ctemplate forcing\u201d approach resulted in a conformation compatible to an optimal coordination of the two cluster positions in question. Thus, a slight main\u2010chain conformational change would allow two adjacent cysteines to coordinate a [4Fe\/4S] cluster. Proteins 2004. \u00a9 2004 Wiley\u2010Liss, Inc.<\/jats:p>","DOI":"10.1002\/prot.20155","type":"journal-article","created":{"date-parts":[[2004,5,14]],"date-time":"2004-05-14T22:00:56Z","timestamp":1084572056000},"page":"556-563","source":"Crossref","is-referenced-by-count":17,"title":["Adjacent cysteines are capable of ligating the same tetranuclear iron\u2013sulfur 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