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 27217

Title: Backbone Chemical Shift Assignments for the S99T/C115S Mutant of Human Cyclophilin A   PubMed: 29615624

Deposition date: 2017-08-14 Original release date: 2018-04-18

Authors: Otten, Renee; Kern, Dorothee

Citation: Otten, Renee; Liu, Lin; Kenner, Lillian; Clarkson, Michael; Mavor, David; Tawfik, Dan; Kern, Dorothee; Fraser, James. "Rescue of Conformational Dynamics in Enzyme Catalysis by Directed Evolution"  Nat. Commun. 9, 1314-1314 (2018).

Assembly members:
CypA, polymer, 165 residues, Formula weight is not available

Natural source:   Common Name: Human   Taxonomy ID: 9606   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Homo sapiens

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pET15

Entity Sequences (FASTA):
CypA: MVNPTVFFDIAVDGEPLGRV SFELFADKVPKTAENFRALS TGEKGFGYKGSCFHRIIPGF MCQGGDFTRHNGTGGKSIYG EKFEDENFILKHTGPGILTM ANAGPNTNGSQFFISTAKTE WLDGKHVVFGKVKEGMNIVE AMERFGSRNGKTSKKITIAD CGQLE

Data sets:
Data typeCount
13C chemical shifts305
15N chemical shifts316
1H chemical shifts316

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1cyclophilin A S99T/C115S1

Entities:

Entity 1, cyclophilin A S99T/C115S 165 residues - Formula weight is not available

1   METVALASNPROTHRVALPHEPHEASPILE
2   ALAVALASPGLYGLUPROLEUGLYARGVAL
3   SERPHEGLULEUPHEALAASPLYSVALPRO
4   LYSTHRALAGLUASNPHEARGALALEUSER
5   THRGLYGLULYSGLYPHEGLYTYRLYSGLY
6   SERCYSPHEHISARGILEILEPROGLYPHE
7   METCYSGLNGLYGLYASPPHETHRARGHIS
8   ASNGLYTHRGLYGLYLYSSERILETYRGLY
9   GLULYSPHEGLUASPGLUASNPHEILELEU
10   LYSHISTHRGLYPROGLYILELEUTHRMET
11   ALAASNALAGLYPROASNTHRASNGLYSER
12   GLNPHEPHEILESERTHRALALYSTHRGLU
13   TRPLEUASPGLYLYSHISVALVALPHEGLY
14   LYSVALLYSGLUGLYMETASNILEVALGLU
15   ALAMETGLUARGPHEGLYSERARGASNGLY
16   LYSTHRSERLYSLYSILETHRILEALAASP
17   CYSGLYGLNLEUGLU

Samples:

sample_1: CypA S99T/C115S, [U-13C; U-15N], 1 mM; H2O 90%; D2O 10%; sodium phosphate 50 mM; TCEP 1 mM; sodium azide 0.02%

sample_conditions_1: ionic strength: 0.05 M; pH: 6.5; pressure: 1 atm; temperature: 298 K

sample_conditions_2: ionic strength: 0.05 M; pH: 6.5; pressure: 1 atm; temperature: 283 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_2

Software:

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

NMRFAM-SPARKY, Goddard, Lee, Tonelli, Markley - chemical shift assignment, peak picking

NMR spectrometers:

  • Agilent DD2 600 MHz

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts