BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules 		Member of WWPDB

BMRB Entry 50535

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR50535

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Title: Methyl assignments of human Z alpha1-antitrypsin bound to GSK716   PubMed: 33311470

Deposition date: 2020-10-28 Original release date: 2021-04-22

Authors: Jagger, Alistair; Waudby, Christopher; Irving, James; Christodoulou, John; Lomas, David

Citation: Jagger, Alistair; Waudby, Christopher; Irving, James; Christodoulou, John; Lomas, David. "High-resolution ex vivo NMR spectroscopy of human Z a1-antitrypsin"  Nat. Commun. 11, 6371-6371 (2020).

Assembly members:
entity_1, polymer, 394 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: purified from the natural source

Entity Sequences (FASTA):
entity_1: EDPQGDAAQKTDTSHHDQDH PTFNKITPNLAEFAFSLYRQ LAHQSNSTNIFFSPVSIATA FAMLSLGTKADTHDEILEGL NFNLTEIPEAQIHEGFQELL RTLNQPDSQLQLTTGNGLFL SEGLKLVDKFLEDVKKLYHS EAFTVNFGDTEEAKKQINDY VEKGTQGKIVDLVKELDRDT VFALVNYIFFKGKWERPFEV KDTEEEDFHVDQATTVKVPM MKRLGMFNIQHCKKLSSWVL LMKYLGNATAIFFLPDEGKL QHLENELTHDIITKFLENED RRSASLHLPKLSITGTYDLK SVLGQLGITKVFSNGADLSG VTEEAPLKLSKAVHKAVLTI DKKGTEAAGAMFLEAIPMSI PPEVKFNKPFVFLMIEQNTK SPLFMGKVVNPTQK

Data sets:
Data typeCount
13C chemical shifts177
1H chemical shifts531

Time Domain Data

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1AAT1

Entities:

Entity 1, AAT 394 residues - Formula weight is not available

1   GLUASPPROGLNGLYASPALAALAGLNLYS
2   THRASPTHRSERHISHISASPGLNASPHIS
3   PROTHRPHEASNLYSILETHRPROASNLEU
4   ALAGLUPHEALAPHESERLEUTYRARGGLN
5   LEUALAHISGLNSERASNSERTHRASNILE
6   PHEPHESERPROVALSERILEALATHRALA
7   PHEALAMETLEUSERLEUGLYTHRLYSALA
8   ASPTHRHISASPGLUILELEUGLUGLYLEU
9   ASNPHEASNLEUTHRGLUILEPROGLUALA
10   GLNILEHISGLUGLYPHEGLNGLULEULEU
11   ARGTHRLEUASNGLNPROASPSERGLNLEU
12   GLNLEUTHRTHRGLYASNGLYLEUPHELEU
13   SERGLUGLYLEULYSLEUVALASPLYSPHE
14   LEUGLUASPVALLYSLYSLEUTYRHISSER
15   GLUALAPHETHRVALASNPHEGLYASPTHR
16   GLUGLUALALYSLYSGLNILEASNASPTYR
17   VALGLULYSGLYTHRGLNGLYLYSILEVAL
18   ASPLEUVALLYSGLULEUASPARGASPTHR
19   VALPHEALALEUVALASNTYRILEPHEPHE
20   LYSGLYLYSTRPGLUARGPROPHEGLUVAL
21   LYSASPTHRGLUGLUGLUASPPHEHISVAL
22   ASPGLNALATHRTHRVALLYSVALPROMET
23   METLYSARGLEUGLYMETPHEASNILEGLN
24   HISCYSLYSLYSLEUSERSERTRPVALLEU
25   LEUMETLYSTYRLEUGLYASNALATHRALA
26   ILEPHEPHELEUPROASPGLUGLYLYSLEU
27   GLNHISLEUGLUASNGLULEUTHRHISASP
28   ILEILETHRLYSPHELEUGLUASNGLUASP
29   ARGARGSERALASERLEUHISLEUPROLYS
30   LEUSERILETHRGLYTHRTYRASPLEULYS
31   SERVALLEUGLYGLNLEUGLYILETHRLYS
32   VALPHESERASNGLYALAASPLEUSERGLY
33   VALTHRGLUGLUALAPROLEULYSLEUSER
34   LYSALAVALHISLYSALAVALLEUTHRILE
35   ASPLYSLYSGLYTHRGLUALAALAGLYALA
36   METPHELEUGLUALAILEPROMETSERILE
37   PROPROGLUVALLYSPHEASNLYSPROPHE
38   VALPHELEUMETILEGLUGLNASNTHRLYS
39   SERPROLEUPHEMETGLYLYSVALVALASN
40   PROTHRGLNLYS

Samples:

sample_1: Z alpha1-antitrypsin 336 uM; sodium phosphate 25 mM; sodium chloride 50 mM; DTT 1 mM; EDTA 1 mM; sodium azide 0.02 % w/v; GSK716 672 uM; DMSO, [U-98% 2H], 1.7%

sample_conditions_1: ionic strength: 400 mM; pH: 8.0; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-13C HMQCsample_1isotropicsample_conditions_1

Software:

NMRPipe - processing

TOPSPIN - collection

CcpNMR - chemical shift assignment, peak picking

NMR spectrometers:

  • Bruker AVANCE III 900 MHz