BMRB Entry 31267

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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/BMR31267
MolProbity Validation Chart

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Title:
Solution Structure of the Beta Domain of Human MT1A Bound to 6 Cu(I) Ions
Deposition date:
2025-08-25
Original release date:
2026-07-30
Authors:
Melenbacher, A.; Rintala-Dempsey, A.; Shaw, G.; Stillman, M.
Citation:

Citation: Melenbacher, A.; Rintala-Dempsey, A.; Liu, L.; Chang, L.; Shaw, G.; Stillman, M.. "The NMR structure of human Cu6-B MT1 reveals that the Cu6S9 binding site adopts a ladder structure not the closed prism structure of inorganic Cu(I)-thiolate compounds "  .

Assembly members:

Assembly members:
entity_1, polymer, 90 residues, 9583.735 Da.
entity_CU1, non-polymer, 63.546 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 BL21(DE3)

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GPMQYKLALNGKTLKGETTT EAVDAATAEKVFKQYANDNG VDGEWTYDDATKTFTVTEMD PNCSCATGGSCTCTGSCKCK ECKCTSCKKS

Data sets:
Data typeCount
13C chemical shifts82
15N chemical shifts32
1H chemical shifts172

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1unit_11
2unit_22
3unit_32
4unit_42
5unit_52
6unit_62
7unit_72

Entities:

Entity 1, unit_1 90 residues - 9583.735 Da.

1   GLYPROMETGLNTYRLYSLEUALALEUASN
2   GLYLYSTHRLEULYSGLYGLUTHRTHRTHR
3   GLUALAVALASPALAALATHRALAGLULYS
4   VALPHELYSGLNTYRALAASNASPASNGLY
5   VALASPGLYGLUTRPTHRTYRASPASPALA
6   THRLYSTHRPHETHRVALTHRGLUMETASP
7   PROASNCYSSERCYSALATHRGLYGLYSER
8   CYSTHRCYSTHRGLYSERCYSLYSCYSLYS
9   GLUCYSLYSCYSTHRSERCYSLYSLYSSER

Entity 2, unit_2 - Cu - 63.546 Da.

1   CU1

Samples:

sample_1: GB1BMT, [U-100% 13C; U-100% 15N], 440.7 ± 10 uM; Ammonium formate 8.5 mM; TCEP 0.9 mM; [(CH3CN)4Cu]PF6 2.6 mM; DSS 0.5 mM; Imidazole 0.5 mM

sample_2: GB1BMT, [U-100% 13C; U-100% 15N], 237.9 ± 10 uM; Ammonium formate 8.5 mM; TCEP 0.9 mM; [(CH3CN)4Cu]PF6 1.4 mM; DSS 0.5 mM; imidazole 0.5 mM

sample_3: GB1BMT, [U-100% 13C; U-100% 15N], 237.9 ± 10 uM; TCEP 0.9 mM; [(CH3CN)4Cu]PF6 1.4 mM; DSS 0.5 mM; imidazole 0.5 mM; TRIS 8.5 mM

sample_conditions_1: ionic strength: 8.5 mM; pH: 6.6; pressure: 1 atm; temperature: 283 K

sample_conditions_2: ionic strength: 8.5 mM; pH: 6.6; pressure: 1 atm; temperature: 283 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D H(CCO)NHsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_2isotropicsample_conditions_1
3D 1H-15N NOESYsample_2isotropicsample_conditions_1
3D 1H-15N TOCSYsample_2isotropicsample_conditions_1
2D 1H-13C HSQCsample_3isotropicsample_conditions_2
3D 1H-13C NOESYsample_3isotropicsample_conditions_2

Software:

VnmrJ v4.2, Varian - collection

TopSpin v4.4.1, Bruker Biospin - collection

NMRPipe v11.3, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

NMRViewJ v9.2.0-b27, Johnson, One Moon Scientific - chemical shift assignment, peak picking

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

CNS v1.3, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

NMR spectrometers:

  • Varian INOVA 600 MHz
  • Bruker AVANCE NEO 600 MHz

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