title: Cholesterol oxidase: ultrahigh-resolution crystal structure and multipolar atom model-based analysis.
abstract: Examination of protein structure at the subatomic level is required to improve the understanding of enzymatic function. For this purpose, X-ray diffraction data have been collected at 100 K from cholesterol oxidase crystals using synchrotron radiation to an optical resolution of 0.94 Å. After refinement using the spherical atom model, nonmodelled bonding peaks were detected in the Fourier residual electron density on some of the individual bonds. Well defined bond density was observed in the peptide plane after averaging maps on the residues with the lowest thermal motion. The multipolar electron density of the protein-cofactor complex was modelled by transfer of the ELMAM2 charge-density database, and the topology of the intermolecular interactions between the protein and the flavin adenine dinucleotide (FAD) cofactor was subsequently investigated. Taking advantage of the high resolution of the structure, the stereochemistry of main-chain bond lengths and of C=O···H-N hydrogen bonds was analyzed with respect to the different secondary-structure elements.
authors: Laboratoire de Cristallographie, Résonance Magnétique et Modélisations (CRM2), CNRS, UMR 7036, Institut Jean Barriol, Faculté des Sciences et Technologies, Université de Lorraine, BP 70239, 54506 Vandoeuvre-lès-Nancy CEDEX, France.
authors: Bartosz
authors: B
authors: Zarychta
authors: Howard Hughes Medical Institute, Stanford, CA 94305-5432, USA.
authors: Artem
authors: A
authors: Lyubimov
authors: Laboratoire de Cristallographie, Résonance Magnétique et Modélisations (CRM2), CNRS, UMR 7036, Institut Jean Barriol, Faculté des Sciences et Technologies, Université de Lorraine, BP 70239, 54506 Vandoeuvre-lès-Nancy CEDEX, France.
authors: Maqsood
authors: M
authors: Ahmed
authors: Laboratoire de Cristallographie, Résonance Magnétique et Modélisations (CRM2), CNRS, UMR 7036, Institut Jean Barriol, Faculté des Sciences et Technologies, Université de Lorraine, BP 70239, 54506 Vandoeuvre-lès-Nancy CEDEX, France.
authors: Parthapratim
authors: P
authors: Munshi
authors: Laboratoire de Cristallographie, Résonance Magnétique et Modélisations (CRM2), CNRS, UMR 7036, Institut Jean Barriol, Faculté des Sciences et Technologies, Université de Lorraine, BP 70239, 54506 Vandoeuvre-lès-Nancy CEDEX, France.
authors: Benoît
authors: B
authors: Guillot
authors: School of Chemistry and Biochemistry, University of Western Australia, 35 Stirling Highway, Crawley, WA 6009, Australia.
authors: Alice
authors: A
authors: Vrielink
authors: Laboratoire de Cristallographie, Résonance Magnétique et Modélisations (CRM2), CNRS, UMR 7036, Institut Jean Barriol, Faculté des Sciences et Technologies, Université de Lorraine, BP 70239, 54506 Vandoeuvre-lès-Nancy CEDEX, France.
authors: Christian
authors: C
authors: Jelsch
mesh_terms: D002789:Cholesterol Oxidase / Q000737:chemistry* / Q000378:metabolism; D018360:Crystallography, X-Ray; D005182:Flavin-Adenine Dinucleotide / Q000737:chemistry / Q000378:metabolism; D006860:Hydrogen Bonding; D008958:Models, Molecular; D011487:Protein Conformation; D013302:Streptomyces / Q000737:chemistry / Q000201:enzymology* / Q000378:metabolism
chemical_list: D005182:Flavin-Adenine Dinucleotide; D002789:Cholesterol Oxidase
keywords: cholesterol oxidase