Computational determination of the pigment binding motif in the chlorosome protein a of green sulfur bacteria

Kovács, Sándor Á.; Bricker, William P.; Niedzwiedzki, Dariusz M.; Colletti, Peter F.; Lo, Cynthia S.

doi:10.1007/s11120-013-9920-4

Title: Computational determination of the pigment binding motif in the chlorosome protein a of green sulfur bacteria

Journal Article · Fri Sep 27 00:00:00 EDT 2013 · Photosynthesis Research

DOI:https://doi.org/10.1007/s11120-013-9920-4· OSTI ID:1384877

Kovács, Sándor Á.; Bricker, William P.; Niedzwiedzki, Dariusz M.; Colletti, Peter F.; Lo, Cynthia S.

We present a molecular-scale model of Bacteriochlorophyll a (BChl a) binding to the chlorosome protein A (CsmA) of Chlorobaculum tepidum, and the aggregated pigment–protein dimer, as determined from protein–ligand docking and quantum chemistry calculations. Our calculations provide strong evidence that the BChl a molecule is coordinated to the His25 residue of CsmA, with the magnesium center of the bacteriochlorin ring situated <3 Å from the imidazole nitrogen atom of the histidine sidechain, and the phytyl tail aligned along the nonpolar residues of the α-helix of CsmA. We also confirm that the Q y band in the absorption spectra of BChl a experiences a large (+16 to +43 nm) redshift when aggregated with another BChl a molecule in the CsmA dimer, compared to the BChl a in solvent; this redshift has been previously established by experimental researchers. We propose that our model of the BChl a–CsmA binding motif, where the dimer contains parallel aligned N-terminal regions, serves as the smallest repeating unit in a larger model of the para-crystalline chlorosome baseplate protein.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Photosynthetic Antenna Research Center (PARC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

DOE Contract Number:: SC0001035

OSTI ID:: 1384877

Journal Information:: Photosynthesis Research, Vol. 118, Issue 3; Related Information: PARC partners with Washington University in St. Louis (lead); University of California, Riverside; University of Glasgow, UK; Los Alamos National Laboratory; University of New Mexico; New Mexico Corsortium; North Carolina State University; Northwestern University; Oak Ridge National Laboratory; University of Pennsylvania; Sandia National Laboratories; University of Sheffield, UK; ISSN 0166-8595

Publisher:: Springer

Country of Publication:: United States

Language:: English

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Title: Computational determination of the pigment binding motif in the chlorosome protein a of green sulfur bacteria

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