BMRB Entry 35002

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR35002
MolProbity Validation Chart

NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
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Title:
Hybrid NMR/Xray structure of SARS-CoV2 macrodomain (nsp3b) in complex with the sulfamoyl derivative of GS-441524
Deposition date:
2025-06-18
Original release date:
2026-03-23
Authors:
Mineev, K.; Krishnathas, R.; Gande, S.; Linhard, V.; Tsika, A.; Sideras-Bisdekis, C.; Fourkiotis, N.; Lennartz, F.; Spyroulias, G.; Weiss, M.; Sreeramulu, S.; Schwalbe, H.
Citation:

Citation: Mineev, K.; Krishnathas, R.; Gande, S.; Linhard, V.; Tsika, A.; Sideras-Bisdekis, C.; Fourkiotis, N.; Lennartz, F.; Spyroulias, G.; Weiss, M.; Sreeramulu, S.; Schwalbe, H.. "Structure-based rational design of an efficient SCoV-2 Nsp3 macro domain hydrolase inhibitor"  .

Assembly members:

Assembly members:
entity_1, polymer, 173 residues, 18676.373 Da.
entity_2, non-polymer, 370.341 Da.

Natural source:

Natural source:   Common Name: SARS coronavirus   Taxonomy ID: 2901879   Superkingdom: Viruses   Kingdom: not available   Genus/species: Betacoronavirus Betacoronavirus pandemicum

Experimental source:

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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GHMVNSFSGYLKLTDNVYIK NADIVEEAKKVKPTVVVNAA NVYLKHGGGVAGALNKATNN AMQVESDDYIATNGPLKVGG SCVLSGHNLAKHCLHVVGPN VNKGEDIQLLKSAYENFNQH EVLLAPLLSAGIFGADPIHS LRVCVDTVRTNVYLAVFDKN LYDKLVSSFLEMK

Data sets:
Data typeCount
13C chemical shifts737
15N chemical shifts186
1H chemical shifts1234

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1unit_11
2unit_22

Entities:

Entity 1, unit_1 173 residues - 18676.373 Da.

1   GLYHISMETVALASNSERPHESERGLYTYR
2   LEULYSLEUTHRASPASNVALTYRILELYS
3   ASNALAASPILEVALGLUGLUALALYSLYS
4   VALLYSPROTHRVALVALVALASNALAALA
5   ASNVALTYRLEULYSHISGLYGLYGLYVAL
6   ALAGLYALALEUASNLYSALATHRASNASN
7   ALAMETGLNVALGLUSERASPASPTYRILE
8   ALATHRASNGLYPROLEULYSVALGLYGLY
9   SERCYSVALLEUSERGLYHISASNLEUALA
10   LYSHISCYSLEUHISVALVALGLYPROASN
11   VALASNLYSGLYGLUASPILEGLNLEULEU
12   LYSSERALATYRGLUASNPHEASNGLNHIS
13   GLUVALLEULEUALAPROLEULEUSERALA
14   GLYILEPHEGLYALAASPPROILEHISSER
15   LEUARGVALCYSVALASPTHRVALARGTHR
16   ASNVALTYRLEUALAVALPHEASPLYSASN
17   LEUTYRASPLYSLEUVALSERSERPHELEU
18   GLUMETLYS

Entity 2, unit_2 - C12 H14 N6 O6 S - 370.341 Da.

1   A1JHT

Samples:

sample_1: SARS-CoV2 nsp3 macrodomain (nsp3b), [U-100% 13C; U-100% 15N], 1 mM; sulfamoyl-GS441524 1.1 mM; TRIS 25 mM; sodium chloride 150 mM; TCEP 3 mM

sample_conditions_1: ionic strength: 180 mM; pH: 6.5; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
3D HNCAsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1
3D HN(CA)COsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
3D HNHAsample_1isotropicsample_conditions_1
3D-13C/15N-filtered NOESY-13C-HSQCsample_1isotropicsample_conditions_1
3D-13C/15N-filtered NOESY-15N-HSQCsample_1isotropicsample_conditions_1
2D w1-13C/15N-filtered NOESYsample_1isotropicsample_conditions_1
2D-w1,w2-13C/15N-filtered NOESYsample_1isotropicsample_conditions_1

Software:

CARA, Keller and Wuthrich - chemical shift assignment

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

TopSpin, Bruker Biospin - processing

NMR spectrometers:

  • Bruker AVANCE III 950 MHz
  • Bruker AVANCE III 800 MHz

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