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BMRB Entry 30899

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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/BMR30899
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Title: Solution NMR structure of HDMX in complex with Zn and MCo-52-2

Deposition date: 2021-04-28 Original release date: 2022-04-26

Authors: Ramirez, L.; Theophall, G.; Chaudhuri, D.; Camarero, J.; Shekhtman, A.

Citation: Chaudhuri, D.; Ramirez, L.; Theophall, G.; Shekhtman, A.; Camarero, J.. "Solution NMR structure of HDMX in complex with Zn and cyclotide 52-2"  .

Assembly members:
entity_1, polymer, 70 residues, 7797.298 Da.
entity_2, polymer, 34 residues, 3598.041 Da.
entity_ZN, non-polymer, 65.409 Da.

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

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

Entity Sequences (FASTA):
entity_1: GSHMYSGEDCQNLLKPCSLC EKRPRDGNIIHGRTGHLVTC FHCARRLKKAGASCPICKKE IQLVIKVFIA
entity_2: GGVCPNLYLLCRRDSDCPGA CICRHDSYCGSGSD

Data typeCount
13C chemical shifts332
15N chemical shifts100
1H chemical shifts668

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1unit_11
2unit_22
3unit_33
4unit_43

Entities:

Entity 1, unit_1 70 residues - 7797.298 Da.

1   GLYSERHISMETTYRSERGLYGLUASPCYS
2   GLNASNLEULEULYSPROCYSSERLEUCYS
3   GLULYSARGPROARGASPGLYASNILEILE
4   HISGLYARGTHRGLYHISLEUVALTHRCYS
5   PHEHISCYSALAARGARGLEULYSLYSALA
6   GLYALASERCYSPROILECYSLYSLYSGLU
7   ILEGLNLEUVALILELYSVALPHEILEALA

Entity 2, unit_2 34 residues - 3598.041 Da.

1   GLYGLYVALCYSPROASNLEUTYRLEULEU
2   CYSARGARGASPSERASPCYSPROGLYALA
3   CYSILECYSARGHISASPSERTYRCYSGLY
4   SERGLYSERASP

Entity 3, unit_3 - Zn - 65.409 Da.

1   ZN

Samples:

sample_1: Hdmx, [U-100% 13C; U-100% 15N], 0.100 mM; MCo-52-2 0.100 mM

sample_2: Hdmx 0.100 mM; MCo-52-2, [U-100% 13C; U-100% 15N], 0.100 mM

sample_conditions_1: ionic strength: 0.15 M; pH: 7.0; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
3D HNCAsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D 1H-13C NOESYsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
3D HBHA(CO)NHsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_2isotropicsample_conditions_1
2D 1H-15N HSQCsample_2isotropicsample_conditions_1
3D 1H-13C NOESYsample_2isotropicsample_conditions_1
3D 1H-15N NOESYsample_2isotropicsample_conditions_1
3D HCCH-TOCSYsample_2isotropicsample_conditions_1
3D HNCAsample_2isotropicsample_conditions_1
3D CBCA(CO)NHsample_2isotropicsample_conditions_1
3D HNCACBsample_2isotropicsample_conditions_1
3D HN(CO)CAsample_2isotropicsample_conditions_1
3D H(CCO)NHsample_1isotropicsample_conditions_1

Software:

TopSpin v2.1, Bruker Biospin - collection

CYANA v3.98.13, Guntert, Mumenthaler and Wuthrich - structure calculation

CARA v1.9.1.7, Keller and Wuthrich - chemical shift assignment

YASARA v20.4.24, Krieger et al. - refinement

NMR spectrometers:

  • Bruker Ascend 600 MHz

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