BMRB Entry 18236

Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR18236

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Title:
Backbone and sidechain 13C, 15N, and 1H assignments of cruzain in complex with K777
Deposition date:
2012-02-01
Original release date:
2014-04-22
Authors:
Lee, Gregory; Balouch, Eamon; Craik, Charles
Citation:

Citation: Lee, Gregory; Balouch, Eaman; Goetz, David; Lazic, Ana; McKerrow, James; Craik, Charles. "Mapping inhibitor binding modes on an active cysteine protease via nuclear magnetic resonance spectroscopy."  Biochemistry 51, 10087-10098 (2012).
PubMed: 23181936

Assembly members:

Assembly members:
cruzain, polymer, 215 residues, 22703.2 Da.
D1R, non-polymer, 576.749 Da.

Natural source:

Natural source:   Common Name: Trypanosoma cruzi   Taxonomy ID: 5693   Superkingdom: Eukaryota   Kingdom: not available   Genus/species: Trypanosoma cruzi

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pET21a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
cruzain: APAAVDWRARGAVTAVKDQG QCGSCWAFSAIGNVECQWFL AGHPLTNLSEQMLVSCDKTD SGCSGGLMNNAFEWIVQENN GAVYTEDSYPYASGEGISPP CTTSGHTVGATITGHVELPQ DEAQIAAWLAVNGPVAVAVD ASSWMTYTGGVMTSCVSEQL DHGVLLVGYNDSAAVPYWII KNSWTTQWGEEGYIRIAKGS NQCLVKEEASSAVVG

Data sets:
Data typeCount
13C chemical shifts632
15N chemical shifts182
1H chemical shifts205

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1cruzain1
2D1R2

Entities:

Entity 1, cruzain 215 residues - 22703.2 Da.

residue sequence numbers match that of x-ray crystal structure of cruzain-K777 complex (2OZ2).

1   ALAPROALAALAVALASPTRPARGALAARG
2   GLYALAVALTHRALAVALLYSASPGLNGLY
3   GLNCYSGLYSERCYSTRPALAPHESERALA
4   ILEGLYASNVALGLUCYSGLNTRPPHELEU
5   ALAGLYHISPROLEUTHRASNLEUSERGLU
6   GLNMETLEUVALSERCYSASPLYSTHRASP
7   SERGLYCYSSERGLYGLYLEUMETASNASN
8   ALAPHEGLUTRPILEVALGLNGLUASNASN
9   GLYALAVALTYRTHRGLUASPSERTYRPRO
10   TYRALASERGLYGLUGLYILESERPROPRO
11   CYSTHRTHRSERGLYHISTHRVALGLYALA
12   THRILETHRGLYHISVALGLULEUPROGLN
13   ASPGLUALAGLNILEALAALATRPLEUALA
14   VALASNGLYPROVALALAVALALAVALASP
15   ALASERSERTRPMETTHRTYRTHRGLYGLY
16   VALMETTHRSERCYSVALSERGLUGLNLEU
17   ASPHISGLYVALLEULEUVALGLYTYRASN
18   ASPSERALAALAVALPROTYRTRPILEILE
19   LYSASNSERTRPTHRTHRGLNTRPGLYGLU
20   GLUGLYTYRILEARGILEALALYSGLYSER
21   ASNGLNCYSLEUVALLYSGLUGLUALASER
22   SERALAVALVALGLY

Entity 2, D1R - C32 H40 N4 O4 S - 576.749 Da.

1   D1R

Related Database Links:

GB 2OZ2_A AAA30181 AAB41118 AAB41119 AAC00067 AAF75546
PDB 1AIM 1EWL 1EWM 1EWO 1EWP 1F29 1F2A 1F2B 1F2C 1ME3 1ME4 1U9Q 2AIM 2OZ2 3HD3 3I06 3IUT 3KKU 3LXS 4KLB 4PI3 4QH6 4W5B 4W5C 4XUI
DBJ BAA96735 BAA96736 BAA96737
REF XP_804236 XP_805951 XP_818578 XP_818579 XP_820174
SP P25779
AlphaFold P25779

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks