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Biological Magnetic Resonance Data Bank


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BMRB Entry 19079

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19079
MolProbity Validation Chart

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Title: Solution structure of the 2A proteinase from a common cold agent, human rhinovirus RV-C02, strain W12   PubMed: 24937088

Deposition date: 2013-03-07 Original release date: 2014-03-14

Authors: Lee, Woonghee; Frederick, Ronnie; Tonelli, Marco; Troupis, Andrew; Reinin, Nichole; Suchy, Fabian; Moyer, Kylie; Watters, Kelly; Aceti, David; Palmenberg, Ann; Markley, John

Citation: Lee, Woonghee; Watters, Kelly; Troupis, Andrew; Reinen, Nichole; Suchy, Fabian; Moyer, Kylie; Frederick, Ronnie; Tonelli, Marco; Aceti, David; Palmenberg, Ann; Markley, John. "Solution Structure of the 2A Protease from a Common Cold Agent, Human Rhinovirus C2, Strain W12."  PLoS ONE 9, e97198-e97198 (2014).

Assembly members:
2A_proteinase, polymer, 142 residues, 15552.405 Da.
ZINC ION, non-polymer, 65.409 Da.
5-benzyl-1,3-thiazol-2-amine, non-polymer, 190.265 Da.
(2S)-2-amino-3-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one, non-polymer, 334.436 Da.

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

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

Entity Sequences (FASTA):
2A_proteinase: GPSDLFVHTEQAIYKNAHLT TPNDQTILLALTADLQIDGC DQPGPDNIPDCDCTSGCYYS RSLDRYIPVECEAHDWYPVE ETQYYPKHIQYNLLIGEGPC VPGDAGGKLLCRHGVIGIIT AGGDGHVAFTDLRPYNIKAT SQ

Data sets:
Data typeCount
13C chemical shifts515
15N chemical shifts125
1H chemical shifts845

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
12A_proteinase1
25-BENZYL-1,3-THIAZOL-2-AMINE_13
3LL5_14
4LL5_24
5LL5_34
6LL5_44
7LL5_54
8LL5_64
9LL5_74
10LL5_84
11LL5_94
12LL5_104
13LL5_114
145-BENZYL-1,3-THIAZOL-2-AMINE_23
15ZINC ION2

Entities:

Entity 1, 2A_proteinase 142 residues - 15552.405 Da.

1   GLYPROSERASPLEUPHEVALHISTHRGLU
2   GLNALAILETYRLYSASNALAHISLEUTHR
3   THRPROASNASPGLNTHRILELEULEUALA
4   LEUTHRALAASPLEUGLNILEASPGLYCYS
5   ASPGLNPROGLYPROASPASNILEPROASP
6   CYSASPCYSTHRSERGLYCYSTYRTYRSER
7   ARGSERLEUASPARGTYRILEPROVALGLU
8   CYSGLUALAHISASPTRPTYRPROVALGLU
9   GLUTHRGLNTYRTYRPROLYSHISILEGLN
10   TYRASNLEULEUILEGLYGLUGLYPROCYS
11   VALPROGLYASPALAGLYGLYLYSLEULEU
12   CYSARGHISGLYVALILEGLYILEILETHR
13   ALAGLYGLYASPGLYHISVALALAPHETHR
14   ASPLEUARGPROTYRASNILELYSALATHR
15   SERGLN

Entity 3, 5-BENZYL-1,3-THIAZOL-2-AMINE_1 - C10 H10 N2 S - 190.265 Da.

1   LL2

Entity 4, LL5_1 - C16 H22 N4 O2 S - 334.436 Da.

1   LL5

Entity 2, ZINC ION - Zn - 65.409 Da.

1   ZN

Samples:

sample_1: MES 10 mM; sodium chloride 20 mM; DTT 10 mM; H2O 90%; D2O 10%; 2A_proteinase mM

sample_conditions_1: pH: 6.5; pressure: 1 atm; temperature: 313 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HN(CA)COsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HBHA(CO)NHsample_1isotropicsample_conditions_1
3D C(CO)NHsample_1isotropicsample_conditions_1
3D H(CCO)NHsample_1isotropicsample_conditions_1
3D H(C)CH-TOCSYsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-15N TOCSYsample_1isotropicsample_conditions_1
3D (H)CCH-TOCSYsample_1isotropicsample_conditions_1
3D 1H-13C NOESYsample_1isotropicsample_conditions_1

Software:

No software information available

NMR spectrometers:

  • Varian VNMRS 600 MHz
  • Varian VNMRS 800 MHz
  • Varian VNMRS 900 MHz

Related Database Links:

PDB
GB ABQ51392 AET25086 AET72466 AET85046 AFD64770

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