BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 21009

Title: The Binding Mechanism of a Peptidylic Cyclic Serine Protease Inhibitor - upain-1   PubMed: 21802428

Authors: Svane, Anna; Jensen, Jan; Nielsen, Jakob; Nielsen, Niels; Malmendal, Anders

Citation: Jiang, Longguang; Svane, Anna; Sorensen, Hans Peter; Jensen, Jan; Hosseini, Masood; Chen, Zhuo; Weydert, Caroline; Nielsen, Jakob; Christensen, Anni; Yuan, Cai; Jensen, Knud; Nielsen, Niels; Malmendal, Anders; Huang, Mingdong; Andreasen, Peter. "The binding mechanism of a peptidic cyclic serine protease inhibitor"  J. Mol. Biol. 412, 235-250 (2011).

Assembly members:
upain-1, polymer, 14 residues, Formula weight is not available

Natural source:   Common Name: not available   Taxonomy ID: not available   Superkingdom: not available   Kingdom: not available   Genus/species: not available not available

Experimental source:   Production method: recombinant technology

Entity Sequences (FASTA):
upain-1: XCSWRGLENHRMCX

Data sets:
Data typeCount
13C chemical shifts37
1H chemical shifts80

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1upain-11

Entities:

Entity 1, upain-1 14 residues - Formula weight is not available

N-terminal acetyl, C-terminal amide

1   ACECYSSERTRPARGGLYLEUGLUASNHIS
2   ARGMETCYSNH2

Samples:

sample: upain-1 4 mM; H2O 90%; D2O 10%

sample_conditions: pH: 7.4; temperature: 278 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H TOCSYsampleisotropicsample_conditions
2D 1H-13C HSQCsampleisotropicsample_conditions
2D 1H-1H NOESYsampleisotropicsample_conditions
2D 1H-1H COSYsampleisotropicsample_conditions
2D 1H-1H NOESYsampleisotropicsample_conditions

Software:

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - structure solution

NMR spectrometers:

  • Bruker Avance 500 MHz
  • Bruker Avance 800 MHz

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