BMRB Entry 18868

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR18868
MolProbity Validation Chart

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NMR-STAR v3 text file.
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Title:
Interaction of Human S100A6 (C3S) with V domain of Receptor for Advanced Glycation End products (RAGE)
Deposition date:
2012-11-29
Original release date:
2015-03-19
Authors:
Gupta, Arun; Yu, Chin
Citation:

Citation: Mohan, Sepuru; Gupta, Arun; Yu, Chin. "Interaction of the S100A6 mutant (C3S) with the V domain of the receptor for advanced glycation end products (RAGE)"  Biochem. Biophys. Res. Commun. 434, 328-333 (2013).
PubMed: 23537648

Assembly members:

Assembly members:
entity_1, polymer, 90 residues, 20075.119 Da.
entity_2, polymer, 101 residues, 11217.104 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: pET(20b)+

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MASPLDQAIGLLVAIFHKYS GREGDKHTLSKKELKELIQK ELTIGSKLQDAEIARLMEDL DRNKDQEVNFQEYVTFLGAL ALIYNEALKG
entity_2: AMAQNITARIGEPLVLKCKG APKKPPQRLEWKLNTGRTEA WKVLSPQGGGPWDSVARVLP NGSLFLPAVGIQDEGIFRCQ AMNRNGKETKSNYRVRVYQI P

Data typeCount
13C chemical shifts249
1H chemical shifts96
15N chemical shifts96

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1entity_1_11
2entity_1_21
3entity_2_12
4entity_2_22

Entities:

Entity 1, entity_1_1 90 residues - 20075.119 Da.

1   METALASERPROLEUASPGLNALAILEGLY
2   LEULEUVALALAILEPHEHISLYSTYRSER
3   GLYARGGLUGLYASPLYSHISTHRLEUSER
4   LYSLYSGLULEULYSGLULEUILEGLNLYS
5   GLULEUTHRILEGLYSERLYSLEUGLNASP
6   ALAGLUILEALAARGLEUMETGLUASPLEU
7   ASPARGASNLYSASPGLNGLUVALASNPHE
8   GLNGLUTYRVALTHRPHELEUGLYALALEU
9   ALALEUILETYRASNGLUALALEULYSGLY

Entity 2, entity_2_1 101 residues - 11217.104 Da.

1   ALAMETALAGLNASNILETHRALAARGILE
2   GLYGLUPROLEUVALLEULYSCYSLYSGLY
3   ALAPROLYSLYSPROPROGLNARGLEUGLU
4   TRPLYSLEUASNTHRGLYARGTHRGLUALA
5   TRPLYSVALLEUSERPROGLNGLYGLYGLY
6   PROTRPASPSERVALALAARGVALLEUPRO
7   ASNGLYSERLEUPHELEUPROALAVALGLY
8   ILEGLNASPGLUGLYILEPHEARGCYSGLN
9   ALAMETASNARGASNGLYLYSGLUTHRLYS
10   SERASNTYRARGVALARGVALTYRGLNILE
11   PRO

Samples:

sample_1: S100A6 C3S, [U-100% 13C; U-100% 15N], 1.0 mM; TRIS 20 mM; Calcium chloride 10 mM; sodium azide 0.01%

sample_conditions_1: temperature: 298 K; pH: 7.0; pressure: 1 atm; ionic strength: 0 M

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HCACOsample_1isotropicsample_conditions_1

Software:

VNMRJ v2.3, Varian - collection, processing

SPARKY, Goddard - chemical shift assignment, peak picking, data analysis

HADDOCK, Alexandre Bonvin - structure solution

NMR spectrometers:

  • Varian INOVA 700 MHz

Related Database Links:

BMRB 18854
PDB
DBJ BAG35024 BAG74211
GB AAA35886 AAA51905 AAA51906 AAH01431 AAH09017
REF NP_001248728 NP_055439 XP_002760026 XP_002810202 XP_003259360
SP P06703
AlphaFold P06703 V5R6A3

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