BMRB Entry 53618

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR53618

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Title:
1H,13C and 15N chemical shift assignments of hPARP9 Macro Domain 1 (MD1) in the ADPr bound state
Deposition date:
2026-03-12
Original release date:
2026-07-23
Authors:
Moschidi, Danai; Fourkiotis, Nikolaos; Tsatsouli, Sofia-Antigoni; Tsika, Aikaterini; Spyroulias, Georgios
Citation:

Citation: Moschidi, Danai; Fourkiotis, Nikolaos; Tsatsouli, Sofia-Antigoni; Tsika, Aikaterini; Spyroulias, Georgios. "NMR study of human macroPARPs domains: 1H, 13C and 15N backbone and side-chain chemical shift assignments of hPARP9 macro domain 1 (MD1) in the apo and in the ADPr bound states "  Biomol. NMR Assignments 20, 20-20 (2026).
PubMed: 42283728

Assembly members:

Assembly members:
entity_1, polymer, 203 residues, Formula weight is not available
entity_APR, non-polymer, 559.316 Da.

Natural source:

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

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pETM-41

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GAMGGNSKSLQVFRKMLTPR IELSVWKDDLTTHAVDAVVN AANEDLLHGGGLALALVKAG GFEIQEESKQFVARYGKVSA GEIAVTGAGRLPCKQIIHAV GPRWMEWDKQGCTGKLQRAI VSILNYVIYKNTHIKTVAIP ALSSGIFQFPLNLCTKTIVE TIRVSLQGKPMMSNLKEIHL VSNEDPTVAAFKAASEFILG KSE

Data sets:
Data typeCount
13C chemical shifts844
15N chemical shifts200
1H chemical shifts1357

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1hPARP9 MD1 ADPr bound1
2APR2

Entities:

Entity 1, hPARP9 MD1 ADPr bound 203 residues - Formula weight is not available

The first four residues GAMG are cloning artifact amino acids. The rest sequence is following the numbering of the Uniprot accession number (Q8IXQ6) for the macro domain 1 starting with Gly102 and ending to Glu300.

1   GLYALAMETGLYGLYASNSERLYSSERLEU
2   GLNVALPHEARGLYSMETLEUTHRPROARG
3   ILEGLULEUSERVALTRPLYSASPASPLEU
4   THRTHRHISALAVALASPALAVALVALASN
5   ALAALAASNGLUASPLEULEUHISGLYGLY
6   GLYLEUALALEUALALEUVALLYSALAGLY
7   GLYPHEGLUILEGLNGLUGLUSERLYSGLN
8   PHEVALALAARGTYRGLYLYSVALSERALA
9   GLYGLUILEALAVALTHRGLYALAGLYARG
10   LEUPROCYSLYSGLNILEILEHISALAVAL
11   GLYPROARGTRPMETGLUTRPASPLYSGLN
12   GLYCYSTHRGLYLYSLEUGLNARGALAILE
13   VALSERILELEUASNTYRVALILETYRLYS
14   ASNTHRHISILELYSTHRVALALAILEPRO
15   ALALEUSERSERGLYILEPHEGLNPHEPRO
16   LEUASNLEUCYSTHRLYSTHRILEVALGLU
17   THRILEARGVALSERLEUGLNGLYLYSPRO
18   METMETSERASNLEULYSGLUILEHISLEU
19   VALSERASNGLUASPPROTHRVALALAALA
20   PHELYSALAALASERGLUPHEILELEUGLY
21   LYSSERGLU

Entity 2, APR - C15 H23 N5 O14 P2 - 559.316 Da.

1   APR

Samples:

sample_1: hPARP9 MD1, [U-99% 15N], 0.35 mM; HEPES 10 mM; sodium chloride 50 mM; TCEP 2 mM; EDTA 2 mM

sample_2: hPARP9 MD1, [U-99% 13C; U-99% 15N], 0.3 mM; HEPES 10 mM; sodium chloride 50 mM; TCEP 2 mM; EDTA 2 mM

sample_conditions_1: ionic strength: 0.05 M; pH: 7.1; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_2isotropicsample_conditions_1
2D 1H-13C HSQCsample_2isotropicsample_conditions_1
3D HN(CO)CAsample_2isotropicsample_conditions_1
3D HNCAsample_2isotropicsample_conditions_1
3D CBCANHsample_2isotropicsample_conditions_1
3D CBCA(CO)NHsample_2isotropicsample_conditions_1
3D HN(CA)COsample_2isotropicsample_conditions_1
3D HNCOsample_2isotropicsample_conditions_1
3D HNHAsample_1isotropicsample_conditions_1
3D HBHA(CO)NHsample_2isotropicsample_conditions_1
3D (H)CCH-TOCSYsample_2isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_2isotropicsample_conditions_1
3D 1H-13C NOESY aromaticsample_2isotropicsample_conditions_1

Software:

TOPSPIN v3.7.0 - collection, processing

CARA v1.9.1.7 - chemical shift assignment, data analysis, peak picking

NMR spectrometers:

  • Bruker AVANCE HD-III HD 700 MHz

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