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Determination of a high-quality nuclear magnetic resonance solution structure of the bovine pancreatic trypsin inhibitor and comparison with three crystal structures
Eidgenösische Technische Hochschule-Hönggerberg, Zürich, Switzerland.ORCID iD: 0000-0002-3049-967X
1992 (English)In: Journal of Molecular Biology, Vol. 227, 757-775 p.Article in journal (Refereed) PublishedText
Abstract [en]

A high-quality three-dimensional structure of the bovine pancreatic trypsin inhibitor (BPTI) in aqueous solution was determined by 1H nuclear magnetic resonance (n.m.r.) spectroscopy and compared to the three available high-resolution X-ray crystal structures. A newly collected input of 642 distance constraints derived from nuclear Overhauser effects and 115 dihedral angle constraints was used for the structure calculations with the program DIANA, followed by restrained energy minimization with the program AMBER. The BPTI solution structure is represented by a group of 20 conformers with an average root-mean-square deviation (RMSD) relative to the mean solution structure of 0.43 A for backbone atoms and 0.92 A for all heavy atoms of residues 2 to 56. The pairwise RMSD values of the three crystal structures relative to the mean solution structure are 0.76 to 0.85 A for the backbone atoms and 1.24 to 1.33 A for all heavy atoms of residues 2 to 56. Small local differences in backbone atom positions between the solution structure and the X-ray structures near residues 9, 25 to 27, 46 to 48 and 52 to 58, and conformational differences for individual amino acid side-chains were analyzed for possible correlations with intermolecular protein-protein contacts in the crystal lattices, using the pairwise RMSD values among the three crystal structures as a reference.

Place, publisher, year, edition, pages
1992. Vol. 227, 757-775 p.
Keyword [en]
*Protein Conformation, Amino Acid Sequence, Animals, Aprotinin/*chemistry, Cattle, Crystallization, Hydrogen Bonding, Magnetic Resonance Spectroscopy, Models, Molecular, Molecular Sequence Data, X-Ray Diffraction
National Category
Structural Biology
Identifiers
URN: urn:nbn:se:sh:diva-29000DOI: 10.1016/0022-2836(92)90222-6ISI: A1992JW69900013PubMedID: 1383552ScopusID: 2-s2.0-0026795399OAI: oai:DiVA.org:sh-29000DiVA: diva2:892200
Note

From Duplicate 1 ( Determination of a high-quality nuclear magnetic resonance solution structure of the bovine pancreatic trypsin inhibitor and comparison with three crystal structures. - Berndt, K D; Güntert, P; Orbons, L P; Wüthrich, K ) And Duplicate 3 ( Determination of a high-quality nuclear magnetic resonance solution structure of the bovine pancreatic trypsin inhibitor and comparison with three crystal structures - Berndt, Kurt D.; Güntert, Peter; Orbons, Leonard P.M.; Wüthrich, Kurt )

Available from: 2016-01-08 Created: 2016-01-07 Last updated: 2016-01-11Bibliographically approved

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