BMRB Entry 50471

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR50471

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Title:
Backbone 1H, 15N, and 13C Chemical Shift Assignments for the Apo-State of Kemp Eliminase HG3.17
Deposition date:
2020-09-18
Original release date:
2020-12-28
Authors:
Otten, Renee; Padua, Ricardo; Bunzel, H. Adrian; Nguyen, Vy; Pitsawong, Warintra; Patterson, MacKenzie; Sui, Shuo; Perry, Sarah; Cohen, Aina; Hilvert, Donald; Kern, Dorothee
Citation:

Citation: Otten, Renee; Padua, Ricardo; Bunzel, H. Adrian; Nguyen, Vy; Pitsawong, Warintra; Patterson, MacKenzie; Sui, Shuo; Perry, Sarah; Cohen, Aina; Hilvert, Donald; Kern, Dorothee. "How directed evolution reshapes energy landscapes to boost catalysis"  Science 370, 1442-1446 (2020).
PubMed: 33214289

Assembly members:

Assembly members:
entity_1, polymer, 318 residues, Formula weight is not available

Natural source:

Natural source:   Common Name: Thermoascus aurantiacus   Taxonomy ID: 5087   Superkingdom: Eukaryota   Kingdom: Fungi   Genus/species: Thermoascus aurantiacus

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pET-11b

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MAEAAQSIDQLIKARGKVYF GVATDQNRLTTGKNAAIIKA DFGMVWPEESMQWDATEPSQ GNFNFAGADYLVNWAQQNGK LIGAGCLVWHNFLPSWVSSI TDKNTLINVMKNHITTLMTR YKGKIRTWDVVGEAFNEDGS LRQNVFLNVIGEDYIPIAFQ TARAADPNAKLYIMDYNLDS ASYPKTQAIVNRVKQWRAAG VPIDGIGSQMHLSAGQGAGV LQALPLLASAGTPEVSILML DVAGASPTDYVNVVNACLNV QSCVGITVMGVADPDSAFAS STPLLFDGNFNPKPAYNAIV QNLQQGSIEGRGHHHHHH

Data sets:
Data typeCount
13C chemical shifts804
15N chemical shifts253
1H chemical shifts253

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1Kemp eliminase - major state1
2Kemp eliminase - minor state1

Entities:

Entity 1, Kemp eliminase - major state 318 residues - Formula weight is not available

1   METALAGLUALAALAGLNSERILEASPGLN
2   LEUILELYSALAARGGLYLYSVALTYRPHE
3   GLYVALALATHRASPGLNASNARGLEUTHR
4   THRGLYLYSASNALAALAILEILELYSALA
5   ASPPHEGLYMETVALTRPPROGLUGLUSER
6   METGLNTRPASPALATHRGLUPROSERGLN
7   GLYASNPHEASNPHEALAGLYALAASPTYR
8   LEUVALASNTRPALAGLNGLNASNGLYLYS
9   LEUILEGLYALAGLYCYSLEUVALTRPHIS
10   ASNPHELEUPROSERTRPVALSERSERILE
11   THRASPLYSASNTHRLEUILEASNVALMET
12   LYSASNHISILETHRTHRLEUMETTHRARG
13   TYRLYSGLYLYSILEARGTHRTRPASPVAL
14   VALGLYGLUALAPHEASNGLUASPGLYSER
15   LEUARGGLNASNVALPHELEUASNVALILE
16   GLYGLUASPTYRILEPROILEALAPHEGLN
17   THRALAARGALAALAASPPROASNALALYS
18   LEUTYRILEMETASPTYRASNLEUASPSER
19   ALASERTYRPROLYSTHRGLNALAILEVAL
20   ASNARGVALLYSGLNTRPARGALAALAGLY
21   VALPROILEASPGLYILEGLYSERGLNMET
22   HISLEUSERALAGLYGLNGLYALAGLYVAL
23   LEUGLNALALEUPROLEULEUALASERALA
24   GLYTHRPROGLUVALSERILELEUMETLEU
25   ASPVALALAGLYALASERPROTHRASPTYR
26   VALASNVALVALASNALACYSLEUASNVAL
27   GLNSERCYSVALGLYILETHRVALMETGLY
28   VALALAASPPROASPSERALAPHEALASER
29   SERTHRPROLEULEUPHEASPGLYASNPHE
30   ASNPROLYSPROALATYRASNALAILEVAL
31   GLNASNLEUGLNGLNGLYSERILEGLUGLY
32   ARGGLYHISHISHISHISHISHIS

Samples:

sample_1: HEPES 100 mM; sodium chloride 50 mM; HG3.17, [U-13C; U-15N; U-2H], 1 mM

sample_2: HEPES 100 mM; sodium chloride 50 mM; HG3.17, [U-13C; U-15N; U-2H], 1 mM

sample_conditions_1: ionic strength: 0.05 M; pH: 7.0; pressure: 1 atm; temperature: 300.15 K

Experiments:

NameSampleSample stateSample conditions
3D HNCAsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HN(CO)CACBsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
2D 1H-15N TROSYsample_1isotropicsample_conditions_1
2D 1H-15N TROSYsample_2isotropicsample_conditions_1
3D HNCACBsample_2isotropicsample_conditions_1
3D HN(COCACB)sample_2isotropicsample_conditions_1
3D 15N-separated NOESYsample_1isotropicsample_conditions_1
3D HN(CA)COsample_1isotropicsample_conditions_1
2D 1H-15N TROSYsample_2isotropicsample_conditions_1
3D HNCAsample_2isotropicsample_conditions_1
3D HNCOsample_2isotropicsample_conditions_1
3D HN(CA)COsample_2isotropicsample_conditions_1

Software:

NMRPipe - processing

NMRFAM-SPARKY - chemical shift assignment

NMR spectrometers:

  • Agilent DD2 600 MHz
  • Bruker AVANCE II 800 MHz

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